N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide

C23H17N3O4 — CID 41274144

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc4noc(-c5ccccc5)c4c3)cc2NC1=O
InChIInChI=1S/C23H17N3O4/c1-13-22(27)25-19-12-16(8-10-20(19)29-13)24-23(28)15-7-9-18-17(11-15)21(30-26-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,28)(H,25,27)/t13-/m0/s1
InChIKeyCBYGBXKPSOADFQ-ZDUSSCGKSA-N
MW399.41 g/mol
LogP4.47
Rot. Bonds3

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 41274144) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID41274144
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc4noc(-c5ccccc5)c4c3)cc2NC1=O
InChIInChI=1S/C23H17N3O4/c1-13-22(27)25-19-12-16(8-10-20(19)29-13)24-23(28)15-7-9-18-17(11-15)21(30-26-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,28)(H,25,27)/t13-/m0/s1
InChIKeyCBYGBXKPSOADFQ-ZDUSSCGKSA-N
XLogP4.47
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
5-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 9145445
3-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129774
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3H-benzimidazole-5-carboxamide
CID 25350582
N-(1,3-benzodioxol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9191614
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9451735
N-[2-(dimethylamino)pyrimidin-5-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 122298037
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-3-carboxamide
CID 17424246
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide
CID 41176931

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 41274144) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3ccc4noc(-c5ccccc5)c4c3)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is CBYGBXKPSOADFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-13-22(27)25-19-12-16(8-10-20(19)29-13)24-23(28)15-7-9-18-17(11-15)21(30-26-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,28)(H,25,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 41274144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).