1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol

C31H39F4NO2 — CID 123883143

IUPAC1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol
SMILESCC(C)c1nc2c(c3c1C(C1=CC=C(C(F)(F)F)C=CCC1)OC31CCC(C)(F)CC1)C(O)CC(C)(C)C2
InChIInChI=1S/C31H39F4NO2/c1-18(2)26-24-25(23-21(36-26)16-28(3,4)17-22(23)37)30(14-12-29(5,32)13-15-30)38-27(24)19-8-6-7-9-20(11-10-19)31(33,34)35/h7,9-11,18,22,27,37H,6,8,12-17H2,1-5H3
InChIKeySQNCHWRKOGZHRH-UHFFFAOYSA-N
MW533.65 g/mol
LogP8.54
Rot. Bonds2

About 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol

1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol (PubChem CID 123883143) has the molecular formula C31H39F4NO2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol.

Molecular Properties

Compound Name1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol
PubChem CID123883143
Molecular FormulaC31H39F4NO2
Molecular Weight533.65 g/mol
Exact Mass533.29
IUPAC Name1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol
SMILESCC(C)c1nc2c(c3c1C(C1=CC=C(C(F)(F)F)C=CCC1)OC31CCC(C)(F)CC1)C(O)CC(C)(C)C2
InChIInChI=1S/C31H39F4NO2/c1-18(2)26-24-25(23-21(36-26)16-28(3,4)17-22(23)37)30(14-12-29(5,32)13-15-30)38-27(24)19-8-6-7-9-20(11-10-19)31(33,34)35/h7,9-11,18,22,27,37H,6,8,12-17H2,1-5H3
InChIKeySQNCHWRKOGZHRH-UHFFFAOYSA-N
XLogP8.54
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol with MolForge

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Launch Full Analysis

Related Compounds

Bay-60-5521
CID 11691871
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53468799
(S)-4-cyclohexyl-3-((S)-fluoro(4-(trifluoromethyl)phenyl)methyl)-2-isopropyl-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 11554734
trans-4-Cyclohexyl-2-cyclopentyl-3-(hydroxy(4-(trifluoromethyl)phenyl)methyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 46880362
(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880363
(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
(S)-4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-(4-(trifluoromethyl)benzyl)-5,6,7,8-tetrahydroquinolin-5-ol
CID 46880460
CID 53467539
CID 53467539
CID 53467748
CID 53467748
CID 53467749
CID 53467749
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467960
(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467962

Frequently Asked Questions

What is the IUPAC name of 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol?
The IUPAC name of 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol (CID 123883143) is 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol.
What is the SMILES notation for 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol?
The canonical SMILES for 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol is CC(C)c1nc2c(c3c1C(C1=CC=C(C(F)(F)F)C=CCC1)OC31CCC(C)(F)CC1)C(O)CC(C)(C)C2.
What is the InChIKey of 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol?
The InChIKey is SQNCHWRKOGZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4NO2/c1-18(2)26-24-25(23-21(36-26)16-28(3,4)17-22(23)37)30(14-12-29(5,32)13-15-30)38-27(24)19-8-6-7-9-20(11-10-19)31(33,34)35/h7,9-11,18,22,27,37H,6,8,12-17H2,1-5H3.
What are the key properties of 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol?
1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol has a molecular weight of 533.65 g/mol, XLogP of 8.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-fluoro-1',7,7-trimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-cyclohexane]-9-ol is sourced from PubChem (CID 123883143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).