3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one

C24H27FN4O3 — CID 161436079

IUPAC3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one
SMILESCOc1c(NCCCc2ccccn2)c(F)c(N)c2c(=O)c(C(C)=O)c(C)n(C3CC3)c12
InChIInChI=1S/C24H27FN4O3/c1-13-17(14(2)30)23(31)18-20(26)19(25)21(24(32-3)22(18)29(13)16-9-10-16)28-12-6-8-15-7-4-5-11-27-15/h4-5,7,11,16,28H,6,8-10,12,26H2,1-3H3
InChIKeyBMBACYKFXMUWAE-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.02
Rot. Bonds8

About 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one

3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one (PubChem CID 161436079) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one
PubChem CID161436079
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one
SMILESCOc1c(NCCCc2ccccn2)c(F)c(N)c2c(=O)c(C(C)=O)c(C)n(C3CC3)c12
InChIInChI=1S/C24H27FN4O3/c1-13-17(14(2)30)23(31)18-20(26)19(25)21(24(32-3)22(18)29(13)16-9-10-16)28-12-6-8-15-7-4-5-11-27-15/h4-5,7,11,16,28H,6,8-10,12,26H2,1-3H3
InChIKeyBMBACYKFXMUWAE-UHFFFAOYSA-N
XLogP4.02
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-acetyl-5-amino-6-fluoro-8-methoxy-7-(3-pyridin-2-ylpropylamino)-1H-quinolin-4-one
CID 161436075
5-amino-6-fluoro-8-methoxy-4-oxo-7-(3-pyridin-2-ylpropylamino)-1H-quinoline-3-carboxylic acid
CID 161190568
3-acetyl-5-amino-6-fluoro-8-methoxy-7-(3-phenylpropylamino)-1-propan-2-ylquinolin-4-one;5-amino-1-cyclopentyl-6,8-difluoro-7-(3-pyridin-2-ylpropylamino)quinolin-4-one;5-amino-1-cyclopentyl-6-fluoro-7-(3-imidazol-1-ylpropylamino)-8-methoxy-3-methylquinolin-4-one;5-amino-1-cyclopentyl-6-fluoro-8-methoxy-3-methyl-7-(3-phenylpropylamino)quinolin-4-one;5-amino-1-cyclopropyl-6-fluoro-7-(3-indol-1-ylpropylamino)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 159028882
5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one
CID 59002903
5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-pyridin-2-ylpropylamino)quinolin-4-one
CID 159583302
6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25253983
6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-12,1'-cyclobutane]-3-carboxylic acid
CID 58134707
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
ethyl (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 70670284
3-pyridin-2-ylpropyl benzoate
CID 13206388
(3S)-1-ethyl-5-oxo-N-(3-pyridin-2-ylpropyl)pyrrolidine-3-carboxamide
CID 97112567
methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
CID 79834307

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one?
The IUPAC name of 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one (CID 161436079) is 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one.
What is the SMILES notation for 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one?
The canonical SMILES for 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one is COc1c(NCCCc2ccccn2)c(F)c(N)c2c(=O)c(C(C)=O)c(C)n(C3CC3)c12.
What is the InChIKey of 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one?
The InChIKey is BMBACYKFXMUWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-13-17(14(2)30)23(31)18-20(26)19(25)21(24(32-3)22(18)29(13)16-9-10-16)28-12-6-8-15-7-4-5-11-27-15/h4-5,7,11,16,28H,6,8-10,12,26H2,1-3H3.
What are the key properties of 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one?
3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one has a molecular weight of 438.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-amino-1-cyclopropyl-6-fluoro-8-methoxy-2-methyl-7-(3-pyridin-2-ylpropylamino)quinolin-4-one is sourced from PubChem (CID 161436079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).