N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide

C22H22N4O3 — CID 139444655

IUPACN-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
SMILESCc1ccc(Cn2cnc(C(=O)N[C@@H]3COc4ccccc4N(C)C3=O)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-15-7-9-16(10-8-15)11-26-12-17(23-14-26)21(27)24-18-13-29-20-6-4-3-5-19(20)25(2)22(18)28/h3-10,12,14,18H,11,13H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyAPAZXKQQCOOZTO-GOSISDBHSA-N
MW390.44 g/mol
LogP2.39
Rot. Bonds4

About N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide

N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide (PubChem CID 139444655) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
PubChem CID139444655
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
SMILESCc1ccc(Cn2cnc(C(=O)N[C@@H]3COc4ccccc4N(C)C3=O)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-15-7-9-16(10-8-15)11-26-12-17(23-14-26)21(27)24-18-13-29-20-6-4-3-5-19(20)25(2)22(18)28/h3-10,12,14,18H,11,13H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyAPAZXKQQCOOZTO-GOSISDBHSA-N
XLogP2.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide (CID 139444655) is N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide is Cc1ccc(Cn2cnc(C(=O)N[C@@H]3COc4ccccc4N(C)C3=O)c2)cc1.
What is the InChIKey of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
The InChIKey is APAZXKQQCOOZTO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-7-9-16(10-8-15)11-26-12-17(23-14-26)21(27)24-18-13-29-20-6-4-3-5-19(20)25(2)22(18)28/h3-10,12,14,18H,11,13H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 139444655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).