(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid

C15H15FN2O4 — CID 68947740

IUPAC(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid
SMILESO=C1COc2c(F)cc(/C=C3/CCCN(C(=O)O)C3)cc2N1
InChIInChI=1S/C15H15FN2O4/c16-11-5-10(6-12-14(11)22-8-13(19)17-12)4-9-2-1-3-18(7-9)15(20)21/h4-6H,1-3,7-8H2,(H,17,19)(H,20,21)/b9-4-
InChIKeyMGQTYNDOZVJANW-WTKPLQERSA-N
MW306.29 g/mol
LogP2.31
Rot. Bonds1

About (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid

(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid (PubChem CID 68947740) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid
PubChem CID68947740
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid
SMILESO=C1COc2c(F)cc(/C=C3/CCCN(C(=O)O)C3)cc2N1
InChIInChI=1S/C15H15FN2O4/c16-11-5-10(6-12-14(11)22-8-13(19)17-12)4-9-2-1-3-18(7-9)15(20)21/h4-6H,1-3,7-8H2,(H,17,19)(H,20,21)/b9-4-
InChIKeyMGQTYNDOZVJANW-WTKPLQERSA-N
XLogP2.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-ethenyl-8-fluoro-4H-1,4-benzoxazin-3-one
CID 69375022
8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
CID 11637573
6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
CID 76609180
6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one
CID 11659400
8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
CID 68987662
3-ethylidenepiperidine-1-carboxylic acid
CID 174592383
6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride
CID 91666287
(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
CID 133132773
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
CID 69414379
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid?
The IUPAC name of (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid (CID 68947740) is (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid is O=C1COc2c(F)cc(/C=C3/CCCN(C(=O)O)C3)cc2N1.
What is the InChIKey of (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid?
The InChIKey is MGQTYNDOZVJANW-WTKPLQERSA-N. The full InChI is InChI=1S/C15H15FN2O4/c16-11-5-10(6-12-14(11)22-8-13(19)17-12)4-9-2-1-3-18(7-9)15(20)21/h4-6H,1-3,7-8H2,(H,17,19)(H,20,21)/b9-4-.
What are the key properties of (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid?
(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 68947740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).