2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid

C24H24F3N3O3 — CID 170173718

IUPAC2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
SMILESCc1c(N2CCC(F)(F)CC2)cc2c([C@H](C)Nc3ccccc3C(=O)O)cc(F)cn2c1=O
InChIInChI=1S/C24H24F3N3O3/c1-14-20(29-9-7-24(26,27)8-10-29)12-21-18(11-16(25)13-30(21)22(14)31)15(2)28-19-6-4-3-5-17(19)23(32)33/h3-6,11-13,15,28H,7-10H2,1-2H3,(H,32,33)/t15-/m0/s1
InChIKeyFBJXNANTDFEPOF-HNNXBMFYSA-N
MW459.47 g/mol
LogP4.85
Rot. Bonds5

About 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid

2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid (PubChem CID 170173718) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
PubChem CID170173718
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
SMILESCc1c(N2CCC(F)(F)CC2)cc2c([C@H](C)Nc3ccccc3C(=O)O)cc(F)cn2c1=O
InChIInChI=1S/C24H24F3N3O3/c1-14-20(29-9-7-24(26,27)8-10-29)12-21-18(11-16(25)13-30(21)22(14)31)15(2)28-19-6-4-3-5-17(19)23(32)33/h3-6,11-13,15,28H,7-10H2,1-2H3,(H,32,33)/t15-/m0/s1
InChIKeyFBJXNANTDFEPOF-HNNXBMFYSA-N
XLogP4.85
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
CID 170174007
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876614
2-[1-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971572
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[[(1R)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971036
2-[[(1R)-1-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971626
2-[1-[2-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971208
2-[[(1R)-1-[2-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971104
2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
CID 170173788
2-[[(1R)-1-[3,7-dimethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971634
5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971252

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid (CID 170173718) is 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid is Cc1c(N2CCC(F)(F)CC2)cc2c([C@H](C)Nc3ccccc3C(=O)O)cc(F)cn2c1=O.
What is the InChIKey of 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The InChIKey is FBJXNANTDFEPOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-14-20(29-9-7-24(26,27)8-10-29)12-21-18(11-16(25)13-30(21)22(14)31)15(2)28-19-6-4-3-5-17(19)23(32)33/h3-6,11-13,15,28H,7-10H2,1-2H3,(H,32,33)/t15-/m0/s1.
What are the key properties of 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid has a molecular weight of 459.47 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170173718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).