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

C16H22N4O2 — CID 72854596

IUPAC2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(C3CCN(C(=O)C4CC4)CC3)nc21
InChIInChI=1S/C16H22N4O2/c21-15-13-12(2-1-7-17-15)18-14(19-13)10-5-8-20(9-6-10)16(22)11-3-4-11/h10-11H,1-9H2,(H,17,21)(H,18,19)
InChIKeyYQHUVHQDPNZMGJ-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.20
Rot. Bonds2

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

2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72854596) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72854596
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(C3CCN(C(=O)C4CC4)CC3)nc21
InChIInChI=1S/C16H22N4O2/c21-15-13-12(2-1-7-17-15)18-14(19-13)10-5-8-20(9-6-10)16(22)11-3-4-11/h10-11H,1-9H2,(H,17,21)(H,18,19)
InChIKeyYQHUVHQDPNZMGJ-UHFFFAOYSA-N
XLogP1.20
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.20
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]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72854596) is 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(C3CCN(C(=O)C4CC4)CC3)nc21.
What is the InChIKey of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is YQHUVHQDPNZMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-15-13-12(2-1-7-17-15)18-14(19-13)10-5-8-20(9-6-10)16(22)11-3-4-11/h10-11H,1-9H2,(H,17,21)(H,18,19).
What are the key properties of 2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 302.38 g/mol, XLogP of 1.20, 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]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72854596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).