N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C24H24N4O3 — CID 51939879

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3nc(-c4ccccc4)n4c3CCCCC4)cc2NC1=O
InChIInChI=1S/C24H24N4O3/c1-15-23(29)26-18-14-17(11-12-20(18)31-15)25-24(30)21-19-10-6-3-7-13-28(19)22(27-21)16-8-4-2-5-9-16/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3,(H,25,30)(H,26,29)/t15-/m0/s1
InChIKeyXBGWSCMHNDJUDT-HNNXBMFYSA-N
MW416.48 g/mol
LogP4.25
Rot. Bonds3

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 51939879) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID51939879
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3nc(-c4ccccc4)n4c3CCCCC4)cc2NC1=O
InChIInChI=1S/C24H24N4O3/c1-15-23(29)26-18-14-17(11-12-20(18)31-15)25-24(30)21-19-10-6-3-7-13-28(19)22(27-21)16-8-4-2-5-9-16/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3,(H,25,30)(H,26,29)/t15-/m0/s1
InChIKeyXBGWSCMHNDJUDT-HNNXBMFYSA-N
XLogP4.25
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 51939879) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3nc(-c4ccccc4)n4c3CCCCC4)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is XBGWSCMHNDJUDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-15-23(29)26-18-14-17(11-12-20(18)31-15)25-24(30)21-19-10-6-3-7-13-28(19)22(27-21)16-8-4-2-5-9-16/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3,(H,25,30)(H,26,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.25, 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-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 51939879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).