6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C21H20F2N2O — CID 2882022

IUPAC6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N2O/c1-21(2)10-17-19(18(26)11-21)20(12-7-8-13(22)14(23)9-12)25-16-6-4-3-5-15(16)24-17/h3-9,20,24-25H,10-11H2,1-2H3
InChIKeyVDYCMHKOGBWEMF-UHFFFAOYSA-N
MW354.40 g/mol
LogP5.19
Rot. Bonds1

About 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2882022) has the molecular formula C21H20F2N2O and a molecular weight of 354.40 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2882022
Molecular FormulaC21H20F2N2O
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N2O/c1-21(2)10-17-19(18(26)11-21)20(12-7-8-13(22)14(23)9-12)25-16-6-4-3-5-15(16)24-17/h3-9,20,24-25H,10-11H2,1-2H3
InChIKeyVDYCMHKOGBWEMF-UHFFFAOYSA-N
XLogP5.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2882022) is 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VDYCMHKOGBWEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O/c1-21(2)10-17-19(18(26)11-21)20(12-7-8-13(22)14(23)9-12)25-16-6-4-3-5-15(16)24-17/h3-9,20,24-25H,10-11H2,1-2H3.
What are the key properties of 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 354.40 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2882022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).