2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

C137H172N8O8 — CID 157222304

IUPAC2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)C1=Cc2cccnc2C1.CC(C)C1=Cc2cnccc2C1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCc2ccccc2CC1.CC(C)N1Cc2ccccc2OC(C)(C)C1.CC(C)c1cc2cccnc2o1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1
InChIInChI=1S/C14H21NO.C13H19N.C12H17NO.C12H16.C11H13NO.2C11H13N.C11H14O.2C11H12O.2C10H11NO/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)13-7-8-14-12-6-4-3-5-11(12)9-13;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)10-5-9-3-4-12-7-11(9)6-10;1-8(2)10-6-9-4-3-5-12-11(9)7-10;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/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;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;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3
InChIKeyATDDFRVAMJQFQX-UHFFFAOYSA-N
MW2058.93 g/mol
LogP34.41
Rot. Bonds12

About 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 157222304) has the molecular formula C137H172N8O8 and a molecular weight of 2058.93 g/mol. Its IUPAC name is 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID157222304
Molecular FormulaC137H172N8O8
Molecular Weight2058.93 g/mol
Exact Mass2057.33
IUPAC Name2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)C1=Cc2cccnc2C1.CC(C)C1=Cc2cnccc2C1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCc2ccccc2CC1.CC(C)N1Cc2ccccc2OC(C)(C)C1.CC(C)c1cc2cccnc2o1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1
InChIInChI=1S/C14H21NO.C13H19N.C12H17NO.C12H16.C11H13NO.2C11H13N.C11H14O.2C11H12O.2C10H11NO/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)13-7-8-14-12-6-4-3-5-11(12)9-13;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)10-5-9-3-4-12-7-11(9)6-10;1-8(2)10-6-9-4-3-5-12-11(9)7-10;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/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;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;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3
InChIKeyATDDFRVAMJQFQX-UHFFFAOYSA-N
XLogP34.41
TPSA170.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.93
LogP ≤ 534.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 157222304) is 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is CC(C)C1=Cc2cccnc2C1.CC(C)C1=Cc2cnccc2C1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCc2ccccc2CC1.CC(C)N1Cc2ccccc2OC(C)(C)C1.CC(C)c1cc2cccnc2o1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.
What is the InChIKey of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ATDDFRVAMJQFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H19N.C12H17NO.C12H16.C11H13NO.2C11H13N.C11H14O.2C11H12O.2C10H11NO/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)13-7-8-14-12-6-4-3-5-11(12)9-13;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)10-5-9-3-4-12-7-11(9)6-10;1-8(2)10-6-9-4-3-5-12-11(9)7-10;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/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;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;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3.
What are the key properties of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 2058.93 g/mol, XLogP of 34.41, 12 rotatable bonds, 1 hydrogen bond donors, and 15 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;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-5H-cyclopenta[c]pyridine;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 157222304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).