N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C26H29FN2O — CID 25059619

IUPACN-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESC=CCC1(NCc2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12
InChIInChI=1S/C26H29FN2O/c1-2-11-25(28-18-19-6-4-3-5-7-19)12-14-26(15-13-25)24-21(10-16-30-26)22-17-20(27)8-9-23(22)29-24/h2-9,17,28-29H,1,10-16,18H2
InChIKeyQRCDLOIQCWUGOB-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.75
Rot. Bonds5

About N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 25059619) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound NameN-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
PubChem CID25059619
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC NameN-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESC=CCC1(NCc2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12
InChIInChI=1S/C26H29FN2O/c1-2-11-25(28-18-19-6-4-3-5-7-19)12-14-26(15-13-25)24-21(10-16-30-26)22-17-20(27)8-9-23(22)29-24/h2-9,17,28-29H,1,10-16,18H2
InChIKeyQRCDLOIQCWUGOB-UHFFFAOYSA-N
XLogP5.75
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The IUPAC name of N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 25059619) is N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is C=CCC1(NCc2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12.
What is the InChIKey of N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The InChIKey is QRCDLOIQCWUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-2-11-25(28-18-19-6-4-3-5-7-19)12-14-26(15-13-25)24-21(10-16-30-26)22-17-20(27)8-9-23(22)29-24/h2-9,17,28-29H,1,10-16,18H2.
What are the key properties of N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 404.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 25059619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).