2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C15H24N4O — CID 95126673

IUPAC2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCCN1CCC[C@@H](c2nc3c([nH]2)CCCNC3=O)C1
InChIInChI=1S/C15H24N4O/c1-2-8-19-9-4-5-11(10-19)14-17-12-6-3-7-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)/t11-/m1/s1
InChIKeyOTJILPAKOHHGHX-LLVKDONJSA-N
MW276.38 g/mol
LogP1.68
Rot. Bonds3

About 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 95126673) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID95126673
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCCN1CCC[C@@H](c2nc3c([nH]2)CCCNC3=O)C1
InChIInChI=1S/C15H24N4O/c1-2-8-19-9-4-5-11(10-19)14-17-12-6-3-7-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)/t11-/m1/s1
InChIKeyOTJILPAKOHHGHX-LLVKDONJSA-N
XLogP1.68
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 95126673) is 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CCCN1CCC[C@@H](c2nc3c([nH]2)CCCNC3=O)C1.
What is the InChIKey of 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is OTJILPAKOHHGHX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N4O/c1-2-8-19-9-4-5-11(10-19)14-17-12-6-3-7-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)/t11-/m1/s1.
What are the key properties of 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 276.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 95126673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).