2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C18H26N4O2 — CID 72870835

IUPAC2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(C3CCN(C(=O)C4CC4)CC3)[nH]c2C1
InChIInChI=1S/C18H26N4O2/c1-18(2)9-13-14(16(23)19-10-18)21-15(20-13)11-5-7-22(8-6-11)17(24)12-3-4-12/h11-12H,3-10H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyBPSCRSMEWKBVGQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.84
Rot. Bonds2

About 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 72870835) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID72870835
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(C3CCN(C(=O)C4CC4)CC3)[nH]c2C1
InChIInChI=1S/C18H26N4O2/c1-18(2)9-13-14(16(23)19-10-18)21-15(20-13)11-5-7-22(8-6-11)17(24)12-3-4-12/h11-12H,3-10H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyBPSCRSMEWKBVGQ-UHFFFAOYSA-N
XLogP1.84
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 72870835) is 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc(C3CCN(C(=O)C4CC4)CC3)[nH]c2C1.
What is the InChIKey of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is BPSCRSMEWKBVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-18(2)9-13-14(16(23)19-10-18)21-15(20-13)11-5-7-22(8-6-11)17(24)12-3-4-12/h11-12H,3-10H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 330.43 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72870835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).