3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one

C16H16F2N2O3 — CID 54221242

IUPAC3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one
SMILESCOc1c(C)c(F)c(N)c2c(=O)c(C(C)=O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C16H16F2N2O3/c1-6-12(18)13(19)11-14(16(6)23-3)20(10-4-9(10)17)5-8(7(2)21)15(11)22/h5,9-10H,4,19H2,1-3H3/t9-,10+/m0/s1
InChIKeyQCTHKFSVHNIMSB-VHSXEESVSA-N
MW322.31 g/mol
LogP2.53
Rot. Bonds3

About 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one

3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one (PubChem CID 54221242) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one
PubChem CID54221242
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one
SMILESCOc1c(C)c(F)c(N)c2c(=O)c(C(C)=O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C16H16F2N2O3/c1-6-12(18)13(19)11-14(16(6)23-3)20(10-4-9(10)17)5-8(7(2)21)15(11)22/h5,9-10H,4,19H2,1-3H3/t9-,10+/m0/s1
InChIKeyQCTHKFSVHNIMSB-VHSXEESVSA-N
XLogP2.53
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
CID 67271602
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 156731669
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
ethyl 7-fluoro-1-(2-fluorocyclopropyl)-5-hydroxy-8-methyl-4-oxoquinoline-3-carboxylate
CID 77257437
7-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23507775
5-amino-7-(3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 139791902
5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69364037
5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 18427798
5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69138245

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one?
The IUPAC name of 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one (CID 54221242) is 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one.
What is the SMILES notation for 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one?
The canonical SMILES for 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one is COc1c(C)c(F)c(N)c2c(=O)c(C(C)=O)cn([C@@H]3C[C@@H]3F)c12.
What is the InChIKey of 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one?
The InChIKey is QCTHKFSVHNIMSB-VHSXEESVSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-6-12(18)13(19)11-14(16(6)23-3)20(10-4-9(10)17)5-8(7(2)21)15(11)22/h5,9-10H,4,19H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one?
3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one has a molecular weight of 322.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one is sourced from PubChem (CID 54221242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).