4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid

C17H14N2O5 — CID 119353511

IUPAC4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid
SMILESO=C1COc2c(cccc2C(=O)NCc2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C17H14N2O5/c20-14-9-24-15-12(2-1-3-13(15)19-14)16(21)18-8-10-4-6-11(7-5-10)17(22)23/h1-7H,8-9H2,(H,18,21)(H,19,20)(H,22,23)
InChIKeyZXXKQLJYOLMSKL-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.65
Rot. Bonds4

About 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid

4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid (PubChem CID 119353511) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid
PubChem CID119353511
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid
SMILESO=C1COc2c(cccc2C(=O)NCc2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C17H14N2O5/c20-14-9-24-15-12(2-1-3-13(15)19-14)16(21)18-8-10-4-6-11(7-5-10)17(22)23/h1-7H,8-9H2,(H,18,21)(H,19,20)(H,22,23)
InChIKeyZXXKQLJYOLMSKL-UHFFFAOYSA-N
XLogP1.65
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-N-propyl-4H-1,4-benzoxazine-8-carboxamide
CID 110701487
N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 75369661
N-(3-methylbutyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701561
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114332154
4-[[(2,3-difluorobenzoyl)amino]methyl]benzoic acid
CID 62648639
N-(2-cyanophenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701653
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-8-carboxamide
CID 110701565
N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 97338612
N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701633
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide
CID 110701657

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid (CID 119353511) is 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid is O=C1COc2c(cccc2C(=O)NCc2ccc(C(=O)O)cc2)N1.
What is the InChIKey of 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid?
The InChIKey is ZXXKQLJYOLMSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-14-9-24-15-12(2-1-3-13(15)19-14)16(21)18-8-10-4-6-11(7-5-10)17(22)23/h1-7H,8-9H2,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid?
4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 119353511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).