N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C31H39N3O4 — CID 19055332

IUPACN-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)c1OC
InChIInChI=1S/C31H39N3O4/c1-31(2)17-23-28(25(35)18-31)29(21-13-10-16-26(37-3)30(21)38-4)34(24-15-9-8-14-22(24)33-23)19-27(36)32-20-11-6-5-7-12-20/h8-10,13-16,20,29,33H,5-7,11-12,17-19H2,1-4H3,(H,32,36)
InChIKeyUWNRBYINEGCIDO-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.77
Rot. Bonds6

About N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 19055332) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[6-(2,3-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-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID19055332
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC NameN-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)c1OC
InChIInChI=1S/C31H39N3O4/c1-31(2)17-23-28(25(35)18-31)29(21-13-10-16-26(37-3)30(21)38-4)34(24-15-9-8-14-22(24)33-23)19-27(36)32-20-11-6-5-7-12-20/h8-10,13-16,20,29,33H,5-7,11-12,17-19H2,1-4H3,(H,32,36)
InChIKeyUWNRBYINEGCIDO-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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[6-(2,3-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-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 19055332) is N-cyclohexyl-2-[6-(2,3-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-(2,3-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-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)c1OC.
What is the InChIKey of N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is UWNRBYINEGCIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-31(2)17-23-28(25(35)18-31)29(21-13-10-16-26(37-3)30(21)38-4)34(24-15-9-8-14-22(24)33-23)19-27(36)32-20-11-6-5-7-12-20/h8-10,13-16,20,29,33H,5-7,11-12,17-19H2,1-4H3,(H,32,36).
What are the key properties of N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-cyclohexyl-2-[6-(2,3-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-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 19055332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).