1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide

C20H18N4O3 — CID 90351435

IUPAC1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C20H18N4O3/c25-19(16-11-24(13-21-16)10-14-6-2-1-3-7-14)23-17-12-27-18-9-5-4-8-15(18)22-20(17)26/h1-9,11,13,17H,10,12H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyOHKGZGOZCOOAFG-KRWDZBQOSA-N
MW362.39 g/mol
LogP2.06
Rot. Bonds4

About 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide

1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide (PubChem CID 90351435) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
PubChem CID90351435
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C20H18N4O3/c25-19(16-11-24(13-21-16)10-14-6-2-1-3-7-14)23-17-12-27-18-9-5-4-8-15(18)22-20(17)26/h1-9,11,13,17H,10,12H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyOHKGZGOZCOOAFG-KRWDZBQOSA-N
XLogP2.06
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide (CID 90351435) is 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide is O=C(N[C@H]1COc2ccccc2NC1=O)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The InChIKey is OHKGZGOZCOOAFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-19(16-11-24(13-21-16)10-14-6-2-1-3-7-14)23-17-12-27-18-9-5-4-8-15(18)22-20(17)26/h1-9,11,13,17H,10,12H2,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 90351435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).