3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide

C17H13N3O3 — CID 110738504

IUPAC3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2ccc3c(c2)OCC(=O)N3)c1
InChIInChI=1S/C17H13N3O3/c18-8-11-2-1-3-13(6-11)17(22)19-9-12-4-5-14-15(7-12)23-10-16(21)20-14/h1-7H,9-10H2,(H,19,22)(H,20,21)
InChIKeyZLEOWVMBUSHLJU-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.82
Rot. Bonds3

About 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide

3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide (PubChem CID 110738504) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide
PubChem CID110738504
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2ccc3c(c2)OCC(=O)N3)c1
InChIInChI=1S/C17H13N3O3/c18-8-11-2-1-3-13(6-11)17(22)19-9-12-4-5-14-15(7-12)23-10-16(21)20-14/h1-7H,9-10H2,(H,19,22)(H,20,21)
InChIKeyZLEOWVMBUSHLJU-UHFFFAOYSA-N
XLogP1.82
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783550
3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783633
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-(1H-pyrazol-5-yl)benzamide
CID 59802661
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide
CID 8873816
phenyl N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]carbamate
CID 110738535
2-(1H-indol-3-yl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]acetamide
CID 110746348
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55660720
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55744827
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide?
The IUPAC name of 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide (CID 110738504) is 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide?
The canonical SMILES for 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide is N#Cc1cccc(C(=O)NCc2ccc3c(c2)OCC(=O)N3)c1.
What is the InChIKey of 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide?
The InChIKey is ZLEOWVMBUSHLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-8-11-2-1-3-13(6-11)17(22)19-9-12-4-5-14-15(7-12)23-10-16(21)20-14/h1-7H,9-10H2,(H,19,22)(H,20,21).
What are the key properties of 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide?
3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide has a molecular weight of 307.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide is sourced from PubChem (CID 110738504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).