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

C16H22N4O2 — CID 97196503

IUPAC2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c([C@@H]3CCCN(C(=O)C4CC4)C3)nc21
InChIInChI=1S/C16H22N4O2/c21-15-13-12(4-1-7-17-15)18-14(19-13)11-3-2-8-20(9-11)16(22)10-5-6-10/h10-11H,1-9H2,(H,17,21)(H,18,19)/t11-/m1/s1
InChIKeyMOBQSGOOFHXFLC-LLVKDONJSA-N
MW302.38 g/mol
LogP1.20
Rot. Bonds2

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

2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 97196503) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID97196503
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c([C@@H]3CCCN(C(=O)C4CC4)C3)nc21
InChIInChI=1S/C16H22N4O2/c21-15-13-12(4-1-7-17-15)18-14(19-13)11-3-2-8-20(9-11)16(22)10-5-6-10/h10-11H,1-9H2,(H,17,21)(H,18,19)/t11-/m1/s1
InChIKeyMOBQSGOOFHXFLC-LLVKDONJSA-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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Related Compounds

2-[(3R)-1-propylpiperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 95126673
2-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 95122553
2-[(3R)-1-(2-methoxyethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 95122554
2-(1-cyclohexylpiperidin-4-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 77097430
2-[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 97197951
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774685
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136816528
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-6-(4-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860792
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167
2-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136820939
cyclopentyl-[3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 134798256

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 97196503) is 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c([C@@H]3CCCN(C(=O)C4CC4)C3)nc21.
What is the InChIKey of 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is MOBQSGOOFHXFLC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-15-13-12(4-1-7-17-15)18-14(19-13)11-3-2-8-20(9-11)16(22)10-5-6-10/h10-11H,1-9H2,(H,17,21)(H,18,19)/t11-/m1/s1.
What are the key properties of 2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-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-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 97196503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).