2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid

C15H13FN2O5 — CID 134092384

IUPAC2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C1COc2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2N1
InChIInChI=1S/C15H13FN2O5/c16-9-4-12-11(17-13(19)6-23-12)5-10(9)18-14(20)7-2-1-3-8(7)15(21)22/h4-5H,1-3,6H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyNANZOXVJTJVHCF-UHFFFAOYSA-N
MW320.28 g/mol
LogP1.66
Rot. Bonds3

About 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid

2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 134092384) has the molecular formula C15H13FN2O5 and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID134092384
Molecular FormulaC15H13FN2O5
Molecular Weight320.28 g/mol
Exact Mass320.08
IUPAC Name2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C1COc2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2N1
InChIInChI=1S/C15H13FN2O5/c16-9-4-12-11(17-13(19)6-23-12)5-10(9)18-14(20)7-2-1-3-8(7)15(21)22/h4-5H,1-3,6H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyNANZOXVJTJVHCF-UHFFFAOYSA-N
XLogP1.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
N-(4-bromo-2-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17394634
7-fluoro-6-iodo-4H-1,4-benzoxazin-3-one
CID 22625608
2,3,4,5-tetrafluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 32974831
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39416892
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 31966312
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one
CID 22625617
6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
CID 59298314
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24610301
N-(2-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615807
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51117220

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid (CID 134092384) is 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid is O=C1COc2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2N1.
What is the InChIKey of 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is NANZOXVJTJVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O5/c16-9-4-12-11(17-13(19)6-23-12)5-10(9)18-14(20)7-2-1-3-8(7)15(21)22/h4-5H,1-3,6H2,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid?
2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 320.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 134092384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).