3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one

C23H25F2N3O2 — CID 59075913

IUPAC3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one
SMILESCC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(N3C[C@H]4CC5C[C@]5(N)[C@H]4C3)c(F)cc2c1=O
InChIInChI=1S/C23H25F2N3O2/c1-10-20-14(22(30)15(11(2)29)8-28(20)19-5-17(19)24)4-18(25)21(10)27-7-12-3-13-6-23(13,26)16(12)9-27/h4,8,12-13,16-17,19H,3,5-7,9,26H2,1-2H3/t12-,13?,16+,17+,19-,23-/m1/s1
InChIKeyCSUSTKSDPLIBLC-VOSUDTPNSA-N
MW413.47 g/mol
LogP3.11
Rot. Bonds3

About 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one

3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one (PubChem CID 59075913) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one
PubChem CID59075913
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one
SMILESCC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(N3C[C@H]4CC5C[C@]5(N)[C@H]4C3)c(F)cc2c1=O
InChIInChI=1S/C23H25F2N3O2/c1-10-20-14(22(30)15(11(2)29)8-28(20)19-5-17(19)24)4-18(25)21(10)27-7-12-3-13-6-23(13,26)16(12)9-27/h4,8,12-13,16-17,19H,3,5-7,9,26H2,1-2H3/t12-,13?,16+,17+,19-,23-/m1/s1
InChIKeyCSUSTKSDPLIBLC-VOSUDTPNSA-N
XLogP3.11
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one with MolForge

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Related Compounds

7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 25161384
7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 18738610
7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15603972
ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 76560070
7-[(1R,5S,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67490864
(8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one
CID 59075907
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
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 68546781
7-[(3aS,6aR)-3a-amino-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69173834
7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67805941
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one?
The IUPAC name of 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one (CID 59075913) is 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one.
What is the SMILES notation for 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one?
The canonical SMILES for 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one is CC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(N3C[C@H]4CC5C[C@]5(N)[C@H]4C3)c(F)cc2c1=O.
What is the InChIKey of 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one?
The InChIKey is CSUSTKSDPLIBLC-VOSUDTPNSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-10-20-14(22(30)15(11(2)29)8-28(20)19-5-17(19)24)4-18(25)21(10)27-7-12-3-13-6-23(13,26)16(12)9-27/h4,8,12-13,16-17,19H,3,5-7,9,26H2,1-2H3/t12-,13?,16+,17+,19-,23-/m1/s1.
What are the key properties of 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one?
3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one has a molecular weight of 413.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one is sourced from PubChem (CID 59075913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).