1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one

C31H39FN2O — CID 58172878

IUPAC1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)C1=C(CCN2C(=O)CC(C)(C)C)c2ccccc2C1
InChIInChI=1S/C31H39FN2O/c1-29(2,3)21-28(35)34-18-13-26-25-12-7-6-9-22(25)19-27(26)31(34)16-14-30(15-17-31,33(4)5)23-10-8-11-24(32)20-23/h6-12,20H,13-19,21H2,1-5H3
InChIKeyDLTBMCIJBRIFIV-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.57
Rot. Bonds3

About 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one

1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one (PubChem CID 58172878) has the molecular formula C31H39FN2O and a molecular weight of 474.66 g/mol. Its IUPAC name is 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one
PubChem CID58172878
Molecular FormulaC31H39FN2O
Molecular Weight474.66 g/mol
Exact Mass474.30
IUPAC Name1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)C1=C(CCN2C(=O)CC(C)(C)C)c2ccccc2C1
InChIInChI=1S/C31H39FN2O/c1-29(2,3)21-28(35)34-18-13-26-25-12-7-6-9-22(25)19-27(26)31(34)16-14-30(15-17-31,33(4)5)23-10-8-11-24(32)20-23/h6-12,20H,13-19,21H2,1-5H3
InChIKeyDLTBMCIJBRIFIV-UHFFFAOYSA-N
XLogP6.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one
CID 58172896
[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
CID 58172880
1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
CID 58172869
methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate
CID 58172859
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689497
(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66710142
4-(2,3-dihydroindol-1-yl)-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-4-oxobutanamide
CID 66621576
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone
CID 11956467
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
CID 11956986
(3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 11956985
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140528573
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11956856

Frequently Asked Questions

What is the IUPAC name of 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one (CID 58172878) is 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)C1=C(CCN2C(=O)CC(C)(C)C)c2ccccc2C1.
What is the InChIKey of 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DLTBMCIJBRIFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O/c1-29(2,3)21-28(35)34-18-13-26-25-12-7-6-9-22(25)19-27(26)31(34)16-14-30(15-17-31,33(4)5)23-10-8-11-24(32)20-23/h6-12,20H,13-19,21H2,1-5H3.
What are the key properties of 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one?
1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one has a molecular weight of 474.66 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(dimethylamino)-4'-(3-fluorophenyl)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58172878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).