N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide

C25H29N3O2 — CID 4750937

IUPACN-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)cc1
InChIInChI=1S/C25H29N3O2/c1-14-10-19-20(11-15(14)2)28-24(17-6-8-18(9-7-17)26-16(3)29)23-21(27-19)12-25(4,5)13-22(23)30/h6-12,23-24,27-28H,13H2,1-5H3,(H,26,29)
InChIKeyYHLMMJPGSMDQGM-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.34
Rot. Bonds2

About N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide

N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide (PubChem CID 4750937) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
PubChem CID4750937
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)cc1
InChIInChI=1S/C25H29N3O2/c1-14-10-19-20(11-15(14)2)28-24(17-6-8-18(9-7-17)26-16(3)29)23-21(27-19)12-25(4,5)13-22(23)30/h6-12,23-24,27-28H,13H2,1-5H3,(H,26,29)
InChIKeyYHLMMJPGSMDQGM-UHFFFAOYSA-N
XLogP5.34
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 2946822
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137
2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 718022
N-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]acetamide
CID 90397286
N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclopropanecarboxamide
CID 110405697
N-[4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl]acetamide
CID 3443810
N-[4-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]phenyl]acetamide;hydrochloride
CID 171188220
N-(4-acetamidophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23916671
methyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
CID 2910994
methyl 4-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]benzoate
CID 1073078
N-[4-[(6S)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 1094388
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2937951

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide?
The IUPAC name of N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide (CID 4750937) is N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide is CC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)cc1.
What is the InChIKey of N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide?
The InChIKey is YHLMMJPGSMDQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-14-10-19-20(11-15(14)2)28-24(17-6-8-18(9-7-17)26-16(3)29)23-21(27-19)12-25(4,5)13-22(23)30/h6-12,23-24,27-28H,13H2,1-5H3,(H,26,29).
What are the key properties of N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide?
N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide has a molecular weight of 403.53 g/mol, XLogP of 5.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide is sourced from PubChem (CID 4750937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).