5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride

C15H12ClFN3O3S- — CID 170349595

IUPAC5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
SMILESCl.O=c1ccc2c(-c3ccc(CNS(=O)[O-])cc3F)ccnc2[nH]1
InChIInChI=1S/C15H12FN3O3S.ClH/c16-13-7-9(8-18-23(21)22)1-2-11(13)10-5-6-17-15-12(10)3-4-14(20)19-15;/h1-7,18H,8H2,(H,21,22)(H,17,19,20);1H/p-1
InChIKeyXXLSKUMDEKRLRW-UHFFFAOYSA-M
MW368.80 g/mol
LogP2.03
Rot. Bonds4

About 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride

5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride (PubChem CID 170349595) has the molecular formula C15H12ClFN3O3S- and a molecular weight of 368.80 g/mol. Its IUPAC name is 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride.

Molecular Properties

Compound Name5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
PubChem CID170349595
Molecular FormulaC15H12ClFN3O3S-
Molecular Weight368.80 g/mol
Exact Mass368.03
IUPAC Name5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
SMILESCl.O=c1ccc2c(-c3ccc(CNS(=O)[O-])cc3F)ccnc2[nH]1
InChIInChI=1S/C15H12FN3O3S.ClH/c16-13-7-9(8-18-23(21)22)1-2-11(13)10-5-6-17-15-12(10)3-4-14(20)19-15;/h1-7,18H,8H2,(H,21,22)(H,17,19,20);1H/p-1
InChIKeyXXLSKUMDEKRLRW-UHFFFAOYSA-M
XLogP2.03
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-[2,6-difluoro-4-[(sulfinoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine
CID 170349620
5-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine
CID 164563698
5-(5-amino-2-fluorophenyl)-1H-1,8-naphthyridin-2-one
CID 171456884
5-[4-(aminomethyl)phenyl]-1H-1,8-naphthyridin-2-one;hydrochloride
CID 164563738
5-[4-[(cyclopropylamino)methyl]-3-fluorophenyl]-1H-1,8-naphthyridin-2-one
CID 164563669
5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
CID 170349644
5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride
CID 170349583
2-oxo-5-[3-(sulfinatoamino)anilino]-1H-1,8-naphthyridine;dihydrochloride
CID 170349625
5-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-2-oxo-1H-1,8-naphthyridine
CID 164563700
tert-butyl N-[[4-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563752
5-[4-(diethoxyphosphorylmethyl)phenyl]-1H-1,8-naphthyridin-2-one
CID 164563801
5-[4-(1-aminoethyl)phenyl]-1H-1,8-naphthyridin-2-one
CID 164563764

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
The IUPAC name of 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride (CID 170349595) is 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride.
What is the SMILES notation for 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
The canonical SMILES for 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride is Cl.O=c1ccc2c(-c3ccc(CNS(=O)[O-])cc3F)ccnc2[nH]1.
What is the InChIKey of 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
The InChIKey is XXLSKUMDEKRLRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12FN3O3S.ClH/c16-13-7-9(8-18-23(21)22)1-2-11(13)10-5-6-17-15-12(10)3-4-14(20)19-15;/h1-7,18H,8H2,(H,21,22)(H,17,19,20);1H/p-1.
What are the key properties of 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride has a molecular weight of 368.80 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride is sourced from PubChem (CID 170349595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).