6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H22N4O — CID 2841644

IUPAC6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O/c1-22(2)11-17-19(18(27)12-22)20(24-14-8-4-3-7-13(14)23-17)21-25-15-9-5-6-10-16(15)26-21/h3-10,20,23-24H,11-12H2,1-2H3,(H,25,26)
InChIKeyVJXVDUMAVHNDDF-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.78
Rot. Bonds1

About 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2841644) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2841644
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O/c1-22(2)11-17-19(18(27)12-22)20(24-14-8-4-3-7-13(14)23-17)21-25-15-9-5-6-10-16(15)26-21/h3-10,20,23-24H,11-12H2,1-2H3,(H,25,26)
InChIKeyVJXVDUMAVHNDDF-UHFFFAOYSA-N
XLogP4.78
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2841644) is 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1nc2ccccc2[nH]1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VJXVDUMAVHNDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-22(2)11-17-19(18(27)12-22)20(24-14-8-4-3-7-13(14)23-17)21-25-15-9-5-6-10-16(15)26-21/h3-10,20,23-24H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 358.45 g/mol, XLogP of 4.78, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2841644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).