1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane

C21H31N — CID 21451140

IUPAC1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane
SMILESc1ccc2c(c1)CCC1(CCC(N3CCCCCC3)CC1)C2
InChIInChI=1S/C21H31N/c1-2-6-16-22(15-5-1)20-10-13-21(14-11-20)12-9-18-7-3-4-8-19(18)17-21/h3-4,7-8,20H,1-2,5-6,9-17H2
InChIKeyUPQFAYOEXWOMFA-UHFFFAOYSA-N
MW297.49 g/mol
LogP4.98
Rot. Bonds1

About 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane

1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane (PubChem CID 21451140) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane.

Molecular Properties

Compound Name1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane
PubChem CID21451140
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane
SMILESc1ccc2c(c1)CCC1(CCC(N3CCCCCC3)CC1)C2
InChIInChI=1S/C21H31N/c1-2-6-16-22(15-5-1)20-10-13-21(14-11-20)12-9-18-7-3-4-8-19(18)17-21/h3-4,7-8,20H,1-2,5-6,9-17H2
InChIKeyUPQFAYOEXWOMFA-UHFFFAOYSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane?
The IUPAC name of 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane (CID 21451140) is 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane.
What is the SMILES notation for 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane?
The canonical SMILES for 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane is c1ccc2c(c1)CCC1(CCC(N3CCCCCC3)CC1)C2.
What is the InChIKey of 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane?
The InChIKey is UPQFAYOEXWOMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-2-6-16-22(15-5-1)20-10-13-21(14-11-20)12-9-18-7-3-4-8-19(18)17-21/h3-4,7-8,20H,1-2,5-6,9-17H2.
What are the key properties of 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane?
1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane has a molecular weight of 297.49 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[2,4-dihydro-1H-naphthalene-3,4'-cyclohexane]-1'-ylazepane is sourced from PubChem (CID 21451140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).