1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C28H31F4N3O2 — CID 167037345

IUPAC1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(C(F)(F)F)c5F)c3C)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C28H31F4N3O2/c1-5-22(37)35-14-27(15-35)8-9-34(13-27)25-16(2)23(18-6-7-26(3,4)12-21(18)33-25)19-10-17(36)11-20(24(19)29)28(30,31)32/h5,10-11,36H,1,6-9,12-15H2,2-4H3
InChIKeyNPMCQVMNFPZTAA-UHFFFAOYSA-N
MW517.57 g/mol
LogP5.66
Rot. Bonds3

About 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037345) has the molecular formula C28H31F4N3O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037345
Molecular FormulaC28H31F4N3O2
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC Name1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(C(F)(F)F)c5F)c3C)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C28H31F4N3O2/c1-5-22(37)35-14-27(15-35)8-9-34(13-27)25-16(2)23(18-6-7-26(3,4)12-21(18)33-25)19-10-17(36)11-20(24(19)29)28(30,31)32/h5,10-11,36H,1,6-9,12-15H2,2-4H3
InChIKeyNPMCQVMNFPZTAA-UHFFFAOYSA-N
XLogP5.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

US20240059703, Example 14-84
CID 167037139
US20240059703, Example 14-53
CID 167037147
US20240059703, Example 14-65
CID 167037148
US20240059703, Example 14-68
CID 167037149
US20240059703, Example 14-50
CID 167037150
US20240059703, Example 21-8
CID 167037154
US20240059703, Example 13-70
CID 167037223
US20240059703, Example 2-70
CID 167037276
US20240059703, Example 2-9
CID 167037423
US20240059703, Example 2-66
CID 167037445
US20240059703, Example 12-45
CID 167037459
US20240059703, Example 12-34
CID 167037466

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037345) is 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(C(F)(F)F)c5F)c3C)CCC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is NPMCQVMNFPZTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O2/c1-5-22(37)35-14-27(15-35)8-9-34(13-27)25-16(2)23(18-6-7-26(3,4)12-21(18)33-25)19-10-17(36)11-20(24(19)29)28(30,31)32/h5,10-11,36H,1,6-9,12-15H2,2-4H3.
What are the key properties of 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 517.57 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]-3,7,7-trimethyl-6,8-dihydro-5H-quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).