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

C22H21F3N2O — CID 2887061

IUPAC9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-6-4-3-5-15(16)26-17)13-7-9-14(10-8-13)22(23,24)25/h3-10,20,26-27H,11-12H2,1-2H3
InChIKeyKGIANOGIIUBHBP-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.93
Rot. Bonds1

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

9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2887061) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2887061
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-6-4-3-5-15(16)26-17)13-7-9-14(10-8-13)22(23,24)25/h3-10,20,26-27H,11-12H2,1-2H3
InChIKeyKGIANOGIIUBHBP-UHFFFAOYSA-N
XLogP5.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2887061) is 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KGIANOGIIUBHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-6-4-3-5-15(16)26-17)13-7-9-14(10-8-13)22(23,24)25/h3-10,20,26-27H,11-12H2,1-2H3.
What are the key properties of 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 386.42 g/mol, XLogP of 5.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2887061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).