2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine

C289H373N27O10S5 — CID 159383079

IUPAC2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine
SMILESCC(C)C1=CCC(=O)C=C1.CC(C)C1=CCC=N1.CC(C)C1=Cc2cccnc2C1.CC(C)Cc1ccccc1.CC(C)N1CCc2ccccc2CC1.CC(C)N1Cc2ccccc2OC(C)(C)C1.CC(C)Oc1ccccc1.CC(C)c1cc2cccnc2o1.CC(C)c1cc2cccnc2s1.CC(C)c1ccc2c(c1)CC=N2.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2c(n1)CCC2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cscn1.CC(C)c1nc2c(s1)CNCC2.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)n1cccn1
InChIInChI=1S/C14H21NO.C13H19N.2C13H14.C12H13N.C12H16.C11H13NO.2C11H13N.C11H15N.C11H14O.2C11H12O.2C10H11NO.2C10H11NS.C10H14.C9H14N2S.2C9H12O.3C7H10N2.C7H11N.2C6H10N2.C6H9NO.2C6H9NS/c1-11(2)15-9-12-7-5-6-8-13(12)16-14(3,4)10-15;1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-6-9-4-3-5-12-11(9)7-10;1-8(2)10-7-6-9-4-3-5-11(9)12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-9(2)8-10-6-4-3-5-7-10;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-7(2)8-3-5-9(10)6-4-8;1-8(2)10-9-6-4-3-5-7-9;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;2*1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;2*3-10H,1-2H3;3-9H,1-2H3;6-9H,3-5H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,6-8H,5H2,1-2H3;3-6,8H,7H2,1-2H3;6-8H,3-5H2,1-2H3;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;4*3-7H,1-2H3;3-7,9H,8H2,1-2H3;6,10H,3-5H2,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3*3-6H,1-2H3;4-6H,3H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3
InChIKeyLLDSOMPMCUHFNG-UHFFFAOYSA-N
MW4545.68 g/mol
LogP78.83
Rot. Bonds32

About 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine

2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine (PubChem CID 159383079) has the molecular formula C289H373N27O10S5 and a molecular weight of 4545.68 g/mol. Its IUPAC name is 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine.

Molecular Properties

Compound Name2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine
PubChem CID159383079
Molecular FormulaC289H373N27O10S5
Molecular Weight4545.68 g/mol
Exact Mass4541.81
IUPAC Name2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine
SMILESCC(C)C1=CCC(=O)C=C1.CC(C)C1=CCC=N1.CC(C)C1=Cc2cccnc2C1.CC(C)Cc1ccccc1.CC(C)N1CCc2ccccc2CC1.CC(C)N1Cc2ccccc2OC(C)(C)C1.CC(C)Oc1ccccc1.CC(C)c1cc2cccnc2o1.CC(C)c1cc2cccnc2s1.CC(C)c1ccc2c(c1)CC=N2.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2c(n1)CCC2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cscn1.CC(C)c1nc2c(s1)CNCC2.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)n1cccn1
InChIInChI=1S/C14H21NO.C13H19N.2C13H14.C12H13N.C12H16.C11H13NO.2C11H13N.C11H15N.C11H14O.2C11H12O.2C10H11NO.2C10H11NS.C10H14.C9H14N2S.2C9H12O.3C7H10N2.C7H11N.2C6H10N2.C6H9NO.2C6H9NS/c1-11(2)15-9-12-7-5-6-8-13(12)16-14(3,4)10-15;1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-6-9-4-3-5-12-11(9)7-10;1-8(2)10-7-6-9-4-3-5-11(9)12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-9(2)8-10-6-4-3-5-7-10;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-7(2)8-3-5-9(10)6-4-8;1-8(2)10-9-6-4-3-5-7-9;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;2*1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;2*3-10H,1-2H3;3-9H,1-2H3;6-9H,3-5H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,6-8H,5H2,1-2H3;3-6,8H,7H2,1-2H3;6-8H,3-5H2,1-2H3;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;4*3-7H,1-2H3;3-7,9H,8H2,1-2H3;6,10H,3-5H2,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3*3-6H,1-2H3;4-6H,3H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3
InChIKeyLLDSOMPMCUHFNG-UHFFFAOYSA-N
XLogP78.83
TPSA448.42 Ų
H-Bond Donors3
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms331
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004545.68
LogP ≤ 578.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1040

Analyze 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine with MolForge

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What is the IUPAC name of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
The IUPAC name of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine (CID 159383079) is 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine.
What is the SMILES notation for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
The canonical SMILES for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine is CC(C)C1=CCC(=O)C=C1.CC(C)C1=CCC=N1.CC(C)C1=Cc2cccnc2C1.CC(C)Cc1ccccc1.CC(C)N1CCc2ccccc2CC1.CC(C)N1Cc2ccccc2OC(C)(C)C1.CC(C)Oc1ccccc1.CC(C)c1cc2cccnc2o1.CC(C)c1cc2cccnc2s1.CC(C)c1ccc2c(c1)CC=N2.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2c(n1)CCC2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cscn1.CC(C)c1nc2c(s1)CNCC2.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)n1cccn1.
What is the InChIKey of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
The InChIKey is LLDSOMPMCUHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H19N.2C13H14.C12H13N.C12H16.C11H13NO.2C11H13N.C11H15N.C11H14O.2C11H12O.2C10H11NO.2C10H11NS.C10H14.C9H14N2S.2C9H12O.3C7H10N2.C7H11N.2C6H10N2.C6H9NO.2C6H9NS/c1-11(2)15-9-12-7-5-6-8-13(12)16-14(3,4)10-15;1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-6-9-4-3-5-12-11(9)7-10;1-8(2)10-7-6-9-4-3-5-11(9)12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-9(2)8-10-6-4-3-5-7-10;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-7(2)8-3-5-9(10)6-4-8;1-8(2)10-9-6-4-3-5-7-9;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;2*1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;2*3-10H,1-2H3;3-9H,1-2H3;6-9H,3-5H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,6-8H,5H2,1-2H3;3-6,8H,7H2,1-2H3;6-8H,3-5H2,1-2H3;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;4*3-7H,1-2H3;3-7,9H,8H2,1-2H3;6,10H,3-5H2,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3*3-6H,1-2H3;4-6H,3H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3.
What are the key properties of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine has a molecular weight of 4545.68 g/mol, XLogP of 78.83, 32 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;2-methylpropylbenzene;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;4-propan-2-ylcyclohexa-2,4-dien-1-one;6-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-1H-imidazole;5-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-1,3-oxazole;propan-2-yloxybenzene;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-3H-pyrrole;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine is sourced from PubChem (CID 159383079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).