1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C24H27FN2O — CID 11956413

IUPAC1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C24H27FN2O/c1-27(2)23(17-6-5-7-18(25)16-17)11-13-24(14-12-23)22-20(10-15-28-24)19-8-3-4-9-21(19)26-22/h3-9,16,26H,10-15H2,1-2H3
InChIKeyBPLIYLNYFXWJRQ-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.11
Rot. Bonds2

About 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 11956413) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
PubChem CID11956413
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C24H27FN2O/c1-27(2)23(17-6-5-7-18(25)16-17)11-13-24(14-12-23)22-20(10-15-28-24)19-8-3-4-9-21(19)26-22/h3-9,16,26H,10-15H2,1-2H3
InChIKeyBPLIYLNYFXWJRQ-UHFFFAOYSA-N
XLogP5.11
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The IUPAC name of 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 11956413) is 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is CN(C)C1(c2cccc(F)c2)CCC2(CC1)OCCc1c2[nH]c2ccccc12.
What is the InChIKey of 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The InChIKey is BPLIYLNYFXWJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-27(2)23(17-6-5-7-18(25)16-17)11-13-24(14-12-23)22-20(10-15-28-24)19-8-3-4-9-21(19)26-22/h3-9,16,26H,10-15H2,1-2H3.
What are the key properties of 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 378.49 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-fluorophenyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 11956413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).