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

C17H28N4O — CID 97210688

IUPAC2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCC(C)CN1CCCC[C@@H]1Cc1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C17H28N4O/c1-12(2)11-21-9-4-3-6-13(21)10-15-19-14-7-5-8-18-17(22)16(14)20-15/h12-13H,3-11H2,1-2H3,(H,18,22)(H,19,20)/t13-/m1/s1
InChIKeyZDLCDBWTVOHKRC-CYBMUJFWSA-N
MW304.44 g/mol
LogP2.14
Rot. Bonds4

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

2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 97210688) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID97210688
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCC(C)CN1CCCC[C@@H]1Cc1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C17H28N4O/c1-12(2)11-21-9-4-3-6-13(21)10-15-19-14-7-5-8-18-17(22)16(14)20-15/h12-13H,3-11H2,1-2H3,(H,18,22)(H,19,20)/t13-/m1/s1
InChIKeyZDLCDBWTVOHKRC-CYBMUJFWSA-N
XLogP2.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 97210688) is 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CC(C)CN1CCCC[C@@H]1Cc1nc2c([nH]1)CCCNC2=O.
What is the InChIKey of 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is ZDLCDBWTVOHKRC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N4O/c1-12(2)11-21-9-4-3-6-13(21)10-15-19-14-7-5-8-18-17(22)16(14)20-15/h12-13H,3-11H2,1-2H3,(H,18,22)(H,19,20)/t13-/m1/s1.
What are the key properties of 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 304.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 97210688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).