2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

C28H29F2N3O — CID 20586686

IUPAC2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESOC1CC2(CCC2)Cc2nc(C3CCCC3)c(C(F)c3cncnc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C28H29F2N3O/c29-20-8-6-17(7-9-20)23-24-21(12-28(10-3-11-28)13-22(24)34)33-27(18-4-1-2-5-18)25(23)26(30)19-14-31-16-32-15-19/h6-9,14-16,18,22,26,34H,1-5,10-13H2
InChIKeyKOQXMQOUBWAQDI-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.54
Rot. Bonds4

About 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 20586686) has the molecular formula C28H29F2N3O and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.

Molecular Properties

Compound Name2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
PubChem CID20586686
Molecular FormulaC28H29F2N3O
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESOC1CC2(CCC2)Cc2nc(C3CCCC3)c(C(F)c3cncnc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C28H29F2N3O/c29-20-8-6-17(7-9-20)23-24-21(12-28(10-3-11-28)13-22(24)34)33-27(18-4-1-2-5-18)25(23)26(30)19-14-31-16-32-15-19/h6-9,14-16,18,22,26,34H,1-5,10-13H2
InChIKeyKOQXMQOUBWAQDI-UHFFFAOYSA-N
XLogP6.54
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 54315414
2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 20586661
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54156301
2-cyclopentyl-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54323457
2-cyclopentyl-4-(4-fluorophenyl)-3-[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-5-ol
CID 54117342
2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinolin-5-ol
CID 21334057
(5S)-2-cyclopentyl-4-(4-fluorophenyl)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 163490270
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 15391917
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880406
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 59988646
(5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline
CID 59890498
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7-(methoxymethyl)-5,6,7,8-tetrahydroquinolin-5-ol
CID 59950692

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 20586686) is 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.
What is the SMILES notation for 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The canonical SMILES for 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is OC1CC2(CCC2)Cc2nc(C3CCCC3)c(C(F)c3cncnc3)c(-c3ccc(F)cc3)c21.
What is the InChIKey of 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The InChIKey is KOQXMQOUBWAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O/c29-20-8-6-17(7-9-20)23-24-21(12-28(10-3-11-28)13-22(24)34)33-27(18-4-1-2-5-18)25(23)26(30)19-14-31-16-32-15-19/h6-9,14-16,18,22,26,34H,1-5,10-13H2.
What are the key properties of 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol has a molecular weight of 461.56 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro(pyrimidin-5-yl)methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is sourced from PubChem (CID 20586686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).