N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C31H39N3O4 — CID 19055393

IUPACN-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)c(OC)c1
InChIInChI=1S/C31H39N3O4/c1-31(2)17-24-29(26(35)18-31)30(22-15-14-21(37-3)16-27(22)38-4)34(25-13-9-8-12-23(25)33-24)19-28(36)32-20-10-6-5-7-11-20/h8-9,12-16,20,30,33H,5-7,10-11,17-19H2,1-4H3,(H,32,36)
InChIKeyGQBASGIRTRPKBI-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.77
Rot. Bonds6

About N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 19055393) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID19055393
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC NameN-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)c(OC)c1
InChIInChI=1S/C31H39N3O4/c1-31(2)17-24-29(26(35)18-31)30(22-15-14-21(37-3)16-27(22)38-4)34(25-13-9-8-12-23(25)33-24)19-28(36)32-20-10-6-5-7-11-20/h8-9,12-16,20,30,33H,5-7,10-11,17-19H2,1-4H3,(H,32,36)
InChIKeyGQBASGIRTRPKBI-UHFFFAOYSA-N
XLogP5.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090345
N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055332
2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 19055387
N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 17171521
phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090082
N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055463
2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 19055285
2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione
CID 3716327
2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 19056371
2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
CID 19055665
2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 19056297
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 19056127

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 19055393) is N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)c(OC)c1.
What is the InChIKey of N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is GQBASGIRTRPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-31(2)17-24-29(26(35)18-31)30(22-15-14-21(37-3)16-27(22)38-4)34(25-13-9-8-12-23(25)33-24)19-28(36)32-20-10-6-5-7-11-20/h8-9,12-16,20,30,33H,5-7,10-11,17-19H2,1-4H3,(H,32,36).
What are the key properties of N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 517.67 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 19055393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).