6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C27H19Cl2F3N2O2 — CID 4092374

IUPAC6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccc(Cl)cc1Cl)N(C(=O)C(F)(F)F)c1ccccc1N2
InChIInChI=1S/C27H19Cl2F3N2O2/c28-17-10-11-18(19(29)14-17)25-24-21(12-16(13-23(24)35)15-6-2-1-3-7-15)33-20-8-4-5-9-22(20)34(25)26(36)27(30,31)32/h1-11,14,16,25,33H,12-13H2
InChIKeyCDPOLOVRCKLERP-UHFFFAOYSA-N
MW531.36 g/mol
LogP7.46
Rot. Bonds2

About 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4092374) has the molecular formula C27H19Cl2F3N2O2 and a molecular weight of 531.36 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID4092374
Molecular FormulaC27H19Cl2F3N2O2
Molecular Weight531.36 g/mol
Exact Mass530.08
IUPAC Name6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccc(Cl)cc1Cl)N(C(=O)C(F)(F)F)c1ccccc1N2
InChIInChI=1S/C27H19Cl2F3N2O2/c28-17-10-11-18(19(29)14-17)25-24-21(12-16(13-23(24)35)15-6-2-1-3-7-15)33-20-8-4-5-9-22(20)34(25)26(36)27(30,31)32/h1-11,14,16,25,33H,12-13H2
InChIKeyCDPOLOVRCKLERP-UHFFFAOYSA-N
XLogP7.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92905571
9-(4-chlorophenyl)-6-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3765568
(6S,9R)-6-(2-chlorophenyl)-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1387479
(6S,9S)-6-(3-methoxyphenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493084
(6R,9R)-5-acetyl-6-(3-chlorophenyl)-9-(4-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493200
(6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2722305
5-benzyl-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4235126
(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40962154
(6R,9R)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386872
(6S,9S)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386875
(6S,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 4092374) is 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)CC2=C1C(c1ccc(Cl)cc1Cl)N(C(=O)C(F)(F)F)c1ccccc1N2.
What is the InChIKey of 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CDPOLOVRCKLERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N2O2/c28-17-10-11-18(19(29)14-17)25-24-21(12-16(13-23(24)35)15-6-2-1-3-7-15)33-20-8-4-5-9-22(20)34(25)26(36)27(30,31)32/h1-11,14,16,25,33H,12-13H2.
What are the key properties of 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 531.36 g/mol, XLogP of 7.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4092374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).