N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide

C33H31N3O3 — CID 69151407

IUPACN-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide
SMILESCc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)C1CC=CC2=CNC=C3COCCN3C21
InChIInChI=1S/C33H31N3O3/c1-22-18-25(35-33(38)29-12-6-5-11-28(29)23-8-3-2-4-9-23)14-15-27(22)32(37)30-13-7-10-24-19-34-20-26-21-39-17-16-36(26)31(24)30/h2-12,14-15,18-20,30-31,34H,13,16-17,21H2,1H3,(H,35,38)
InChIKeyYQHVYXDDNZYVLC-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.70
Rot. Bonds5

About N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide

N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide (PubChem CID 69151407) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide
PubChem CID69151407
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC NameN-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide
SMILESCc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)C1CC=CC2=CNC=C3COCCN3C21
InChIInChI=1S/C33H31N3O3/c1-22-18-25(35-33(38)29-12-6-5-11-28(29)23-8-3-2-4-9-23)14-15-27(22)32(37)30-13-7-10-24-19-34-20-26-21-39-17-16-36(26)31(24)30/h2-12,14-15,18-20,30-31,34H,13,16-17,21H2,1H3,(H,35,38)
InChIKeyYQHVYXDDNZYVLC-UHFFFAOYSA-N
XLogP5.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide 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-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-chlorophenyl]-2-(3-methoxyphenyl)benzamide
CID 69221934
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 69221463
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
CID 69152435
N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
CID 69222126
N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide
CID 91804077
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-3-methylphenyl]-2-pyridin-3-ylbenzamide
CID 22099878
N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
CID 91086157
2-[[4-(2-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 70637125
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide
CID 22099848
N-[4-(cyclopropylcarbamoyl)phenyl]-2-phenylbenzamide
CID 51299795

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide (CID 69151407) is N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide is Cc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)C1CC=CC2=CNC=C3COCCN3C21.
What is the InChIKey of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide?
The InChIKey is YQHVYXDDNZYVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-22-18-25(35-33(38)29-12-6-5-11-28(29)23-8-3-2-4-9-23)14-15-27(22)32(37)30-13-7-10-24-19-34-20-26-21-39-17-16-36(26)31(24)30/h2-12,14-15,18-20,30-31,34H,13,16-17,21H2,1H3,(H,35,38).
What are the key properties of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide?
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide has a molecular weight of 517.63 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide is sourced from PubChem (CID 69151407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).