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

C24H20N4O3 — CID 40718348

IUPAC2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)ccc2n1-c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-14-23(29)27-20-13-17(9-11-22(20)31-14)26-24(30)16-8-10-21-19(12-16)25-15(2)28(21)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,26,30)(H,27,29)/t14-/m0/s1
InChIKeyCLYXIIKOGJQFOJ-AWEZNQCLSA-N
MW412.45 g/mol
LogP4.31
Rot. Bonds3

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

2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide (PubChem CID 40718348) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide
PubChem CID40718348
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)ccc2n1-c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-14-23(29)27-20-13-17(9-11-22(20)31-14)26-24(30)16-8-10-21-19(12-16)25-15(2)28(21)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,26,30)(H,27,29)/t14-/m0/s1
InChIKeyCLYXIIKOGJQFOJ-AWEZNQCLSA-N
XLogP4.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide (CID 40718348) is 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)ccc2n1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide?
The InChIKey is CLYXIIKOGJQFOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-14-23(29)27-20-13-17(9-11-22(20)31-14)26-24(30)16-8-10-21-19(12-16)25-15(2)28(21)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,26,30)(H,27,29)/t14-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide?
2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide is sourced from PubChem (CID 40718348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).