1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine

C27H33FN2O — CID 66771897

IUPAC1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine
SMILESCc1ccc2[nH]c3c(c2c1)CC(C)OC31CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H33FN2O/c1-17-8-9-24-22(14-17)23-15-18(2)31-27(26(23)29-24)12-10-19(11-13-27)25(30(3)4)20-6-5-7-21(28)16-20/h5-9,14,16,18-19,25,29H,10-13,15H2,1-4H3
InChIKeyJLAFCZPDAFRZJE-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.27
Rot. Bonds3

About 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine

1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine (PubChem CID 66771897) has the molecular formula C27H33FN2O and a molecular weight of 420.57 g/mol. Its IUPAC name is 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine
PubChem CID66771897
Molecular FormulaC27H33FN2O
Molecular Weight420.57 g/mol
Exact Mass420.26
IUPAC Name1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine
SMILESCc1ccc2[nH]c3c(c2c1)CC(C)OC31CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H33FN2O/c1-17-8-9-24-22(14-17)23-15-18(2)31-27(26(23)29-24)12-10-19(11-13-27)25(30(3)4)20-6-5-7-21(28)16-20/h5-9,14,16,18-19,25,29H,10-13,15H2,1-4H3
InChIKeyJLAFCZPDAFRZJE-UHFFFAOYSA-N
XLogP6.27
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine (CID 66771897) is 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine is Cc1ccc2[nH]c3c(c2c1)CC(C)OC31CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine?
The InChIKey is JLAFCZPDAFRZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O/c1-17-8-9-24-22(14-17)23-15-18(2)31-27(26(23)29-24)12-10-19(11-13-27)25(30(3)4)20-6-5-7-21(28)16-20/h5-9,14,16,18-19,25,29H,10-13,15H2,1-4H3.
What are the key properties of 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine?
1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine has a molecular weight of 420.57 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 66771897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).