1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid

C19H23FN4O3 — CID 67938699

IUPAC1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESCC1CN(c2nc3c(cc2F)CC(C(=O)O)C(=O)N3C23CC(C2)C3)CCN1
InChIInChI=1S/C19H23FN4O3/c1-10-9-23(3-2-21-10)16-14(20)5-12-4-13(18(26)27)17(25)24(15(12)22-16)19-6-11(7-19)8-19/h5,10-11,13,21H,2-4,6-9H2,1H3,(H,26,27)
InChIKeySRAUFRXCKYHVJR-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.16
Rot. Bonds3

About 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid

1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid (PubChem CID 67938699) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
PubChem CID67938699
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESCC1CN(c2nc3c(cc2F)CC(C(=O)O)C(=O)N3C23CC(C2)C3)CCN1
InChIInChI=1S/C19H23FN4O3/c1-10-9-23(3-2-21-10)16-14(20)5-12-4-13(18(26)27)17(25)24(15(12)22-16)19-6-11(7-19)8-19/h5,10-11,13,21H,2-4,6-9H2,1H3,(H,26,27)
InChIKeySRAUFRXCKYHVJR-UHFFFAOYSA-N
XLogP1.16
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid
CID 171486287
(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 87998794
(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine
CID 177354867
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 87998793
(3R)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine
CID 129105387
1-(3-fluoro-2-pyridinyl)-3-methylpiperazine
CID 62734907
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
2,4-dimethyl-6-[(3R)-3-methylpiperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 104976116
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
6-fluoro-9-(4-fluorophenyl)-7-(3-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-b][1,8]naphthyridine-3,4-dione
CID 21294347
6-chloro-3-(3-methylpiperazin-1-yl)-1H-quinoxalin-2-one
CID 59995579

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid (CID 67938699) is 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid is CC1CN(c2nc3c(cc2F)CC(C(=O)O)C(=O)N3C23CC(C2)C3)CCN1.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is SRAUFRXCKYHVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-10-9-23(3-2-21-10)16-14(20)5-12-4-13(18(26)27)17(25)24(15(12)22-16)19-6-11(7-19)8-19/h5,10-11,13,21H,2-4,6-9H2,1H3,(H,26,27).
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 67938699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).