3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H24N2O — CID 2883854

IUPAC3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H24N2O/c1-14-9-10-16-17(11-14)24-21(15-7-5-4-6-8-15)20-18(23-16)12-22(2,3)13-19(20)25/h4-11,21,23-24H,12-13H2,1-3H3
InChIKeySIWSZYZPXNQGAW-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.22
Rot. Bonds1

About 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2883854) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2883854
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H24N2O/c1-14-9-10-16-17(11-14)24-21(15-7-5-4-6-8-15)20-18(23-16)12-22(2,3)13-19(20)25/h4-11,21,23-24H,12-13H2,1-3H3
InChIKeySIWSZYZPXNQGAW-UHFFFAOYSA-N
XLogP5.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2883854) is 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is SIWSZYZPXNQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-14-9-10-16-17(11-14)24-21(15-7-5-4-6-8-15)20-18(23-16)12-22(2,3)13-19(20)25/h4-11,21,23-24H,12-13H2,1-3H3.
What are the key properties of 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 332.45 g/mol, XLogP of 5.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2883854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).