N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide

C33H29ClN3O4+ — CID 91101065

IUPACN-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)[N+]34CCOCC3=CNC=C3CC=CC=C34)c(Cl)c2)c(-c2ccccc2)c1
InChIInChI=1S/C33H28ClN3O4/c1-40-26-12-14-27(29(18-26)22-7-3-2-4-8-22)32(38)36-24-11-13-28(30(34)17-24)33(39)37-15-16-41-21-25(37)20-35-19-23-9-5-6-10-31(23)37/h2-8,10-14,17-20,35H,9,15-16,21H2,1H3/p+1
InChIKeyWDGIZUPCMFJFHB-UHFFFAOYSA-O
MW567.07 g/mol
LogP6.43
Rot. Bonds5

About N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide

N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide (PubChem CID 91101065) has the molecular formula C33H29ClN3O4+ and a molecular weight of 567.07 g/mol. Its IUPAC name is N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide
PubChem CID91101065
Molecular FormulaC33H29ClN3O4+
Molecular Weight567.07 g/mol
Exact Mass566.18
IUPAC NameN-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)[N+]34CCOCC3=CNC=C3CC=CC=C34)c(Cl)c2)c(-c2ccccc2)c1
InChIInChI=1S/C33H28ClN3O4/c1-40-26-12-14-27(29(18-26)22-7-3-2-4-8-22)32(38)36-24-11-13-28(30(34)17-24)33(39)37-15-16-41-21-25(37)20-35-19-23-9-5-6-10-31(23)37/h2-8,10-14,17-20,35H,9,15-16,21H2,1H3/p+1
InChIKeyWDGIZUPCMFJFHB-UHFFFAOYSA-O
XLogP6.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide with MolForge

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Related Compounds

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
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
4-methoxy-N,2-diphenylbenzamide
CID 156739257
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-carbamoyl-3-chlorophenyl)-3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55611029
N-(3-chloro-4-fluorophenyl)-2,4-dimethoxybenzamide
CID 4674672
4-(benzenesulfonamido)-2-chloro-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43885917
N-(3,4-dichlorophenyl)-7-methoxy-2-phenylquinoline-4-carboxamide
CID 175308074
2-amino-N-(3-chloro-4-fluorophenyl)-4-methoxybenzamide
CID 80504103
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 37040728
N-(3-chloro-4-methoxyphenyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 9083062
N-(3-chloro-4-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 2993738

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide?
The IUPAC name of N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide (CID 91101065) is N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide?
The canonical SMILES for N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide is COc1ccc(C(=O)Nc2ccc(C(=O)[N+]34CCOCC3=CNC=C3CC=CC=C34)c(Cl)c2)c(-c2ccccc2)c1.
What is the InChIKey of N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide?
The InChIKey is WDGIZUPCMFJFHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28ClN3O4/c1-40-26-12-14-27(29(18-26)22-7-3-2-4-8-22)32(38)36-24-11-13-28(30(34)17-24)33(39)37-15-16-41-21-25(37)20-35-19-23-9-5-6-10-31(23)37/h2-8,10-14,17-20,35H,9,15-16,21H2,1H3/p+1.
What are the key properties of N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide?
N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide has a molecular weight of 567.07 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-4-methoxy-2-phenylbenzamide is sourced from PubChem (CID 91101065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).