2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C18H28N4O — CID 77097430

IUPAC2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(C3CCN(C4CCCCC4)CC3)nc21
InChIInChI=1S/C18H28N4O/c23-18-16-15(7-4-10-19-18)20-17(21-16)13-8-11-22(12-9-13)14-5-2-1-3-6-14/h13-14H,1-12H2,(H,19,23)(H,20,21)
InChIKeyZERZRLHKFHWYRK-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.60
Rot. Bonds2

About 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 77097430) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID77097430
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(C3CCN(C4CCCCC4)CC3)nc21
InChIInChI=1S/C18H28N4O/c23-18-16-15(7-4-10-19-18)20-17(21-16)13-8-11-22(12-9-13)14-5-2-1-3-6-14/h13-14H,1-12H2,(H,19,23)(H,20,21)
InChIKeyZERZRLHKFHWYRK-UHFFFAOYSA-N
XLogP2.60
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 77097430) is 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(C3CCN(C4CCCCC4)CC3)nc21.
What is the InChIKey of 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is ZERZRLHKFHWYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c23-18-16-15(7-4-10-19-18)20-17(21-16)13-8-11-22(12-9-13)14-5-2-1-3-6-14/h13-14H,1-12H2,(H,19,23)(H,20,21).
What are the key properties of 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 316.45 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 77097430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).