1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide

C20H17FN4O3 — CID 139444640

IUPAC1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
SMILESO=C(N[C@H]1COc2ccc(F)cc2NC1=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C20H17FN4O3/c21-14-6-7-18-15(8-14)23-20(27)17(11-28-18)24-19(26)16-10-25(12-22-16)9-13-4-2-1-3-5-13/h1-8,10,12,17H,9,11H2,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyUKALVFAKDVPLDO-KRWDZBQOSA-N
MW380.38 g/mol
LogP2.20
Rot. Bonds4

About 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide

1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide (PubChem CID 139444640) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
PubChem CID139444640
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
SMILESO=C(N[C@H]1COc2ccc(F)cc2NC1=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C20H17FN4O3/c21-14-6-7-18-15(8-14)23-20(27)17(11-28-18)24-19(26)16-10-25(12-22-16)9-13-4-2-1-3-5-13/h1-8,10,12,17H,9,11H2,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyUKALVFAKDVPLDO-KRWDZBQOSA-N
XLogP2.20
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.20
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)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide (CID 139444640) is 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide is O=C(N[C@H]1COc2ccc(F)cc2NC1=O)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The InChIKey is UKALVFAKDVPLDO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-14-6-7-18-15(8-14)23-20(27)17(11-28-18)24-19(26)16-10-25(12-22-16)9-13-4-2-1-3-5-13/h1-8,10,12,17H,9,11H2,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 2.20, 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)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 139444640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).