5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C22H22N2O2 — CID 2981664

IUPAC5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)C2)C1c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-14-12-18-21(20(26)13-14)22(16-8-4-3-5-9-16)24(15(2)25)19-11-7-6-10-17(19)23-18/h3-11,14,22-23H,12-13H2,1-2H3
InChIKeyFQLMAIUTXHMSQM-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.46
Rot. Bonds1

About 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2981664) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2981664
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)C2)C1c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-14-12-18-21(20(26)13-14)22(16-8-4-3-5-9-16)24(15(2)25)19-11-7-6-10-17(19)23-18/h3-11,14,22-23H,12-13H2,1-2H3
InChIKeyFQLMAIUTXHMSQM-UHFFFAOYSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2981664) is 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)C2)C1c1ccccc1.
What is the InChIKey of 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FQLMAIUTXHMSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-14-12-18-21(20(26)13-14)22(16-8-4-3-5-9-16)24(15(2)25)19-11-7-6-10-17(19)23-18/h3-11,14,22-23H,12-13H2,1-2H3.
What are the key properties of 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 346.43 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2981664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).