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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

C161H201N9O8 — CID 158811559

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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)C1=Cc2ccccc2C1.CC(C)C1=Cc2cccnc2C1.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)c1ccc2c(n1)CCC2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1
InChIInChI=1S/C14H21NO.C13H19N.C12H17NO.C12H13N.C12H16.C12H14.C11H13NO.C11H13N.C11H15N.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)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;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/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;3-9H,1-2H3;6-9H,3-5H2,1-2H3;3-7,9H,8H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-6,8H,7H2,1-2H3;6-8H,3-5H2,1-2H3;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3
InChIKeyIUTGMQAKDJNNEQ-UHFFFAOYSA-N
MW2390.43 g/mol
LogP41.07
Rot. Bonds14

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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 158811559) has the molecular formula C161H201N9O8 and a molecular weight of 2390.43 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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID158811559
Molecular FormulaC161H201N9O8
Molecular Weight2390.43 g/mol
Exact Mass2388.56
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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)C1=Cc2ccccc2C1.CC(C)C1=Cc2cccnc2C1.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)c1ccc2c(n1)CCC2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1
InChIInChI=1S/C14H21NO.C13H19N.C12H17NO.C12H13N.C12H16.C12H14.C11H13NO.C11H13N.C11H15N.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)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;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/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;3-9H,1-2H3;6-9H,3-5H2,1-2H3;3-7,9H,8H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-6,8H,7H2,1-2H3;6-8H,3-5H2,1-2H3;3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3
InChIKeyIUTGMQAKDJNNEQ-UHFFFAOYSA-N
XLogP41.07
TPSA183.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002390.43
LogP ≤ 541.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 158811559) 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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is CC(C)C1=Cc2ccccc2C1.CC(C)C1=Cc2cccnc2C1.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)c1ccc2c(n1)CCC2.CC(C)c1ccc2ccccc2n1.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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is IUTGMQAKDJNNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H19N.C12H17NO.C12H13N.C12H16.C12H14.C11H13NO.C11H13N.C11H15N.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)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;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/h5-8,11H,9-10H2,1-4H3;3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;3-9H,1-2H3;6-9H,3-5H2,1-2H3;3-7,9H,8H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-6,8H,7H2,1-2H3;6-8H,3-5H2,1-2H3;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 2390.43 g/mol, XLogP of 41.07, 14 rotatable bonds, 1 hydrogen bond donors, and 16 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;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;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-indene;2-propan-2-ylquinoline;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 158811559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).