1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile

C18H22N2O — CID 63153826

IUPAC1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCCc3ccccc3C2)CCCCC1
InChIInChI=1S/C18H22N2O/c19-14-18(10-4-1-5-11-18)17(21)20-12-6-9-15-7-2-3-8-16(15)13-20/h2-3,7-8H,1,4-6,9-13H2
InChIKeyRHFASGNSHVNQJE-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.44
Rot. Bonds1

About 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile

1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile (PubChem CID 63153826) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile
PubChem CID63153826
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCCc3ccccc3C2)CCCCC1
InChIInChI=1S/C18H22N2O/c19-14-18(10-4-1-5-11-18)17(21)20-12-6-9-15-7-2-3-8-16(15)13-20/h2-3,7-8H,1,4-6,9-13H2
InChIKeyRHFASGNSHVNQJE-UHFFFAOYSA-N
XLogP3.44
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile (CID 63153826) is 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile is N#CC1(C(=O)N2CCCc3ccccc3C2)CCCCC1.
What is the InChIKey of 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile?
The InChIKey is RHFASGNSHVNQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c19-14-18(10-4-1-5-11-18)17(21)20-12-6-9-15-7-2-3-8-16(15)13-20/h2-3,7-8H,1,4-6,9-13H2.
What are the key properties of 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile?
1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 63153826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).