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

C27H25ClFN3O3 — CID 69221463

IUPACN-[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
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)C2CC=CC3=CNC=C4COCCN4C32)c(Cl)c1
InChIInChI=1S/C27H25ClFN3O3/c1-16-5-6-18(29)11-23(16)27(34)31-19-7-8-21(24(28)12-19)26(33)22-4-2-3-17-13-30-14-20-15-35-10-9-32(20)25(17)22/h2-3,5-8,11-14,22,25,30H,4,9-10,15H2,1H3,(H,31,34)
InChIKeySYGRGKZZJURBIP-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.83
Rot. Bonds4

About 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

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 (PubChem CID 69221463) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 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]-5-fluoro-2-methylbenzamide.

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]-5-fluoro-2-methylbenzamide
PubChem CID69221463
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC NameN-[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
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)C2CC=CC3=CNC=C4COCCN4C32)c(Cl)c1
InChIInChI=1S/C27H25ClFN3O3/c1-16-5-6-18(29)11-23(16)27(34)31-19-7-8-21(24(28)12-19)26(33)22-4-2-3-17-13-30-14-20-15-35-10-9-32(20)25(17)22/h2-3,5-8,11-14,22,25,30H,4,9-10,15H2,1H3,(H,31,34)
InChIKeySYGRGKZZJURBIP-UHFFFAOYSA-N
XLogP4.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.83
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-chlorophenyl]-5-fluoro-2-methylbenzamide with MolForge

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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-methylphenyl]-2-phenylbenzamide
CID 69151407
2-chloro-4-fluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 26759942
5-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 63652796
N-(3-chloro-4-methylphenyl)-5-fluoro-2-hydroxybenzamide
CID 115298821
N-(4-chlorophenyl)-5-fluoro-2-methylbenzamide
CID 34753639
2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide
CID 54098883
N-[3-chloro-4-(1H-pyrazolo[1,5-a]quinoxaline-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
CID 70084915
N-(3-chloro-4-methylphenyl)-6-fluoro-1H-indole-3-carboxamide
CID 113206264
2-chloro-N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-4-fluorobenzamide
CID 91968602
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 47063347
6-N-(3-chloro-4-methylphenyl)-2-N-(4-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109100769

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]-5-fluoro-2-methylbenzamide?
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]-5-fluoro-2-methylbenzamide (CID 69221463) is 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.
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]-5-fluoro-2-methylbenzamide?
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]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)C2CC=CC3=CNC=C4COCCN4C32)c(Cl)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]-5-fluoro-2-methylbenzamide?
The InChIKey is SYGRGKZZJURBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-16-5-6-18(29)11-23(16)27(34)31-19-7-8-21(24(28)12-19)26(33)22-4-2-3-17-13-30-14-20-15-35-10-9-32(20)25(17)22/h2-3,5-8,11-14,22,25,30H,4,9-10,15H2,1H3,(H,31,34).
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]-5-fluoro-2-methylbenzamide?
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 has a molecular weight of 493.97 g/mol, XLogP of 4.83, 4 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-chlorophenyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 69221463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).