2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone

C16H16ClN5O — CID 56897498

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
SMILESO=C(Cc1nc2ccc(Cl)cc2[nH]1)N1CCCn2cncc2C1
InChIInChI=1S/C16H16ClN5O/c17-11-2-3-13-14(6-11)20-15(19-13)7-16(23)21-4-1-5-22-10-18-8-12(22)9-21/h2-3,6,8,10H,1,4-5,7,9H2,(H,19,20)
InChIKeyRXKYEVZNGJNUGX-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.39
Rot. Bonds2

About 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone

2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone (PubChem CID 56897498) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
PubChem CID56897498
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
SMILESO=C(Cc1nc2ccc(Cl)cc2[nH]1)N1CCCn2cncc2C1
InChIInChI=1S/C16H16ClN5O/c17-11-2-3-13-14(6-11)20-15(19-13)7-16(23)21-4-1-5-22-10-18-8-12(22)9-21/h2-3,6,8,10H,1,4-5,7,9H2,(H,19,20)
InChIKeyRXKYEVZNGJNUGX-UHFFFAOYSA-N
XLogP2.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone (CID 56897498) is 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone is O=C(Cc1nc2ccc(Cl)cc2[nH]1)N1CCCn2cncc2C1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The InChIKey is RXKYEVZNGJNUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-11-2-3-13-14(6-11)20-15(19-13)7-16(23)21-4-1-5-22-10-18-8-12(22)9-21/h2-3,6,8,10H,1,4-5,7,9H2,(H,19,20).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone has a molecular weight of 329.79 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone is sourced from PubChem (CID 56897498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).