[1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid

C20H20F2N4O3 — CID 118864577

IUPAC[1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCc1c(N2CCC(F)(CNC(=O)O)C2)c(F)cc2cc(C#N)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H20F2N4O3/c1-11-16-12(6-13(8-23)18(27)26(16)14-2-3-14)7-15(21)17(11)25-5-4-20(22,10-25)9-24-19(28)29/h6-7,14,24H,2-5,9-10H2,1H3,(H,28,29)
InChIKeyNAGZOXUPGBFIKV-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.84
Rot. Bonds4

About [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid

[1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid (PubChem CID 118864577) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
PubChem CID118864577
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name[1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCc1c(N2CCC(F)(CNC(=O)O)C2)c(F)cc2cc(C#N)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H20F2N4O3/c1-11-16-12(6-13(8-23)18(27)26(16)14-2-3-14)7-15(21)17(11)25-5-4-20(22,10-25)9-24-19(28)29/h6-7,14,24H,2-5,9-10H2,1H3,(H,28,29)
InChIKeyNAGZOXUPGBFIKV-UHFFFAOYSA-N
XLogP2.84
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 118864641
[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 118864658
1-cyclopropyl-6-fluoro-8-methyl-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid
CID 118864628
7-[3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid
CID 118864696
[1-[1-(1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]carbamic acid
CID 118864605
tert-butyl-[[1-(1-cyclopropyl-6-fluoro-8-methyl-3-methylsulfonyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamic acid
CID 118864635
[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 118864704
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride
CID 158646934
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-3-(1,2,4-oxadiazol-3-yl)quinolin-2-one
CID 164627301
3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile
CID 69450206
7-[3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-methoxy-8-methylquinolin-2-one
CID 130274967
7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 91091812

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid (CID 118864577) is [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid is Cc1c(N2CCC(F)(CNC(=O)O)C2)c(F)cc2cc(C#N)c(=O)n(C3CC3)c12.
What is the InChIKey of [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is NAGZOXUPGBFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-11-16-12(6-13(8-23)18(27)26(16)14-2-3-14)7-15(21)17(11)25-5-4-20(22,10-25)9-24-19(28)29/h6-7,14,24H,2-5,9-10H2,1H3,(H,28,29).
What are the key properties of [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
[1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 402.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyano-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 118864577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).