3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one

C18H23N5O2 — CID 143632778

IUPAC3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NC2=C(C=CCC2)CCN1C1CCN(C(=O)n2ccnc2)CC1
InChIInChI=1S/C18H23N5O2/c24-17-20-16-4-2-1-3-14(16)5-11-23(17)15-6-9-21(10-7-15)18(25)22-12-8-19-13-22/h1,3,8,12-13,15H,2,4-7,9-11H2,(H,20,24)
InChIKeyXELRTTQIVWDRSM-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.34
Rot. Bonds1

About 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one

3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one (PubChem CID 143632778) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one
PubChem CID143632778
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NC2=C(C=CCC2)CCN1C1CCN(C(=O)n2ccnc2)CC1
InChIInChI=1S/C18H23N5O2/c24-17-20-16-4-2-1-3-14(16)5-11-23(17)15-6-9-21(10-7-15)18(25)22-12-8-19-13-22/h1,3,8,12-13,15H,2,4-7,9-11H2,(H,20,24)
InChIKeyXELRTTQIVWDRSM-UHFFFAOYSA-N
XLogP2.34
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one (CID 143632778) is 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one is O=C1NC2=C(C=CCC2)CCN1C1CCN(C(=O)n2ccnc2)CC1.
What is the InChIKey of 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is XELRTTQIVWDRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17-20-16-4-2-1-3-14(16)5-11-23(17)15-6-9-21(10-7-15)18(25)22-12-8-19-13-22/h1,3,8,12-13,15H,2,4-7,9-11H2,(H,20,24).
What are the key properties of 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one?
3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 341.42 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 143632778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).