7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C16H13FN2O3 — CID 139622136

IUPAC7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNCC#Cc1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C16H13FN2O3/c17-13-7-11-14(6-9(13)2-1-5-18)19(10-3-4-10)8-12(15(11)20)16(21)22/h6-8,10H,3-5,18H2,(H,21,22)
InChIKeyAVJPEIVLDIHBAO-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.48
Rot. Bonds2

About 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 139622136) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID139622136
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNCC#Cc1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C16H13FN2O3/c17-13-7-11-14(6-9(13)2-1-5-18)19(10-3-4-10)8-12(15(11)20)16(21)22/h6-8,10H,3-5,18H2,(H,21,22)
InChIKeyAVJPEIVLDIHBAO-UHFFFAOYSA-N
XLogP1.48
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-cyclopropyl-6-fluoro-7-(1-hydroxycyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139714093
1-cyclopropyl-6-fluoro-7-(3-hydroxycyclobutyl)-4-oxoquinoline-3-carboxylic acid
CID 10313725
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
7-[(3S)-3-aminoazepan-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 86334665
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532
7-(3-aminocyclopentyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67916341
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 15670687
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
7-(2-amino-4-pyridinyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 174358365
7-[2-(aminomethyl)-6-methyl-4-pyridinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15030325

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 139622136) is 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is NCC#Cc1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AVJPEIVLDIHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-13-7-11-14(6-9(13)2-1-5-18)19(10-3-4-10)8-12(15(11)20)16(21)22/h6-8,10H,3-5,18H2,(H,21,22).
What are the key properties of 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139622136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).