4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one

C18H21F2N3O2 — CID 130276525

IUPAC4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one
SMILESCc1c(N2CC[C@H](O)C2)c(F)c(F)c2c(CN)cc(=O)n(C3CC3)c12
InChIInChI=1S/C18H21F2N3O2/c1-9-17-14(10(7-21)6-13(25)23(17)11-2-3-11)15(19)16(20)18(9)22-5-4-12(24)8-22/h6,11-12,24H,2-5,7-8,21H2,1H3/t12-/m0/s1
InChIKeyKDHDJYGFUSEZAM-LBPRGKRZSA-N
MW349.38 g/mol
LogP1.95
Rot. Bonds3

About 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one

4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one (PubChem CID 130276525) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one
PubChem CID130276525
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one
SMILESCc1c(N2CC[C@H](O)C2)c(F)c(F)c2c(CN)cc(=O)n(C3CC3)c12
InChIInChI=1S/C18H21F2N3O2/c1-9-17-14(10(7-21)6-13(25)23(17)11-2-3-11)15(19)16(20)18(9)22-5-4-12(24)8-22/h6,11-12,24H,2-5,7-8,21H2,1H3/t12-/m0/s1
InChIKeyKDHDJYGFUSEZAM-LBPRGKRZSA-N
XLogP1.95
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one with MolForge

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Related Compounds

1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde
CID 162254628
[1-[1-cyclopropyl-4-[(dimethylamino)methyl]-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]methyl carbamate
CID 130275905
7-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1-cyclopropyl-6-fluoro-8-methylquinolin-2-one
CID 130274886
4-(aminomethyl)-1-cyclopropyl-7-(2,7-diazaspiro[3.5]nonan-2-yl)-6-fluoro-8-methylquinolin-2-one
CID 130276543
N-[[1-[4-[(2-aminoethylamino)methyl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 130292787
[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 118864704
[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 118864658
7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione
CID 59074304
7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride
CID 10386082
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 139782208
ethyl 1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70367892
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one?
The IUPAC name of 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one (CID 130276525) is 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one is Cc1c(N2CC[C@H](O)C2)c(F)c(F)c2c(CN)cc(=O)n(C3CC3)c12.
What is the InChIKey of 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one?
The InChIKey is KDHDJYGFUSEZAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-9-17-14(10(7-21)6-13(25)23(17)11-2-3-11)15(19)16(20)18(9)22-5-4-12(24)8-22/h6,11-12,24H,2-5,7-8,21H2,1H3/t12-/m0/s1.
What are the key properties of 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one?
4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one has a molecular weight of 349.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-cyclopropyl-5,6-difluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-8-methylquinolin-2-one is sourced from PubChem (CID 130276525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).