5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H25FN2O2 — CID 2857140

IUPAC5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(F)cc1
InChIInChI=1S/C28H25FN2O2/c1-28(2)16-22-25(24(32)17-28)26(18-12-14-20(29)15-13-18)31(23-11-7-6-10-21(23)30-22)27(33)19-8-4-3-5-9-19/h3-15,26,30H,16-17H2,1-2H3
InChIKeyLMMGMZUBXLIXJQ-UHFFFAOYSA-N
MW440.52 g/mol
LogP6.28
Rot. Bonds2

About 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2857140) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2857140
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Name5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(F)cc1
InChIInChI=1S/C28H25FN2O2/c1-28(2)16-22-25(24(32)17-28)26(18-12-14-20(29)15-13-18)31(23-11-7-6-10-21(23)30-22)27(33)19-8-4-3-5-9-19/h3-15,26,30H,16-17H2,1-2H3
InChIKeyLMMGMZUBXLIXJQ-UHFFFAOYSA-N
XLogP6.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2857140) is 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(F)cc1.
What is the InChIKey of 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LMMGMZUBXLIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2/c1-28(2)16-22-25(24(32)17-28)26(18-12-14-20(29)15-13-18)31(23-11-7-6-10-21(23)30-22)27(33)19-8-4-3-5-9-19/h3-15,26,30H,16-17H2,1-2H3.
What are the key properties of 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 440.52 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2857140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).