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

C33H30ClN3O4 — CID 69221934

IUPACN-[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
SMILESCOc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3CC=CC4=CNC=C5COCCN5C43)c(Cl)c2)c1
InChIInChI=1S/C33H30ClN3O4/c1-40-25-8-4-6-21(16-25)26-9-2-3-10-27(26)33(39)36-23-12-13-28(30(34)17-23)32(38)29-11-5-7-22-18-35-19-24-20-41-15-14-37(24)31(22)29/h2-10,12-13,16-19,29,31,35H,11,14-15,20H2,1H3,(H,36,39)
InChIKeyUMTBWOTTZICDSC-UHFFFAOYSA-N
MW568.07 g/mol
LogP6.06
Rot. Bonds6

About 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

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 (PubChem CID 69221934) has the molecular formula C33H30ClN3O4 and a molecular weight of 568.07 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-chlorophenyl]-2-(3-methoxyphenyl)benzamide.

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-chlorophenyl]-2-(3-methoxyphenyl)benzamide
PubChem CID69221934
Molecular FormulaC33H30ClN3O4
Molecular Weight568.07 g/mol
Exact Mass567.19
IUPAC NameN-[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
SMILESCOc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3CC=CC4=CNC=C5COCCN5C43)c(Cl)c2)c1
InChIInChI=1S/C33H30ClN3O4/c1-40-25-8-4-6-21(16-25)26-9-2-3-10-27(26)33(39)36-23-12-13-28(30(34)17-23)32(38)29-11-5-7-22-18-35-19-24-20-41-15-14-37(24)31(22)29/h2-10,12-13,16-19,29,31,35H,11,14-15,20H2,1H3,(H,36,39)
InChIKeyUMTBWOTTZICDSC-UHFFFAOYSA-N
XLogP6.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-chlorophenyl]-2-(3-methoxyphenyl)benzamide?
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-chlorophenyl]-2-(3-methoxyphenyl)benzamide (CID 69221934) is 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.
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-chlorophenyl]-2-(3-methoxyphenyl)benzamide?
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-chlorophenyl]-2-(3-methoxyphenyl)benzamide is COc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3CC=CC4=CNC=C5COCCN5C43)c(Cl)c2)c1.
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-chlorophenyl]-2-(3-methoxyphenyl)benzamide?
The InChIKey is UMTBWOTTZICDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O4/c1-40-25-8-4-6-21(16-25)26-9-2-3-10-27(26)33(39)36-23-12-13-28(30(34)17-23)32(38)29-11-5-7-22-18-35-19-24-20-41-15-14-37(24)31(22)29/h2-10,12-13,16-19,29,31,35H,11,14-15,20H2,1H3,(H,36,39).
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-chlorophenyl]-2-(3-methoxyphenyl)benzamide?
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 has a molecular weight of 568.07 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-chlorophenyl]-2-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 69221934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).