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

C25H18F4N2O2S — CID 4655026

IUPAC9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1N2
InChIInChI=1S/C25H18F4N2O2S/c26-16-9-7-14(8-10-16)15-12-18-22(20(32)13-15)23(21-6-3-11-34-21)31(24(33)25(27,28)29)19-5-2-1-4-17(19)30-18/h1-11,15,23,30H,12-13H2
InChIKeyWSPWJMBXBCNIDZ-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.35
Rot. Bonds2

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

9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4655026) has the molecular formula C25H18F4N2O2S and a molecular weight of 486.49 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID4655026
Molecular FormulaC25H18F4N2O2S
Molecular Weight486.49 g/mol
Exact Mass486.10
IUPAC Name9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1N2
InChIInChI=1S/C25H18F4N2O2S/c26-16-9-7-14(8-10-16)15-12-18-22(20(32)13-15)23(21-6-3-11-34-21)31(24(33)25(27,28)29)19-5-2-1-4-17(19)30-18/h1-11,15,23,30H,12-13H2
InChIKeyWSPWJMBXBCNIDZ-UHFFFAOYSA-N
XLogP6.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,9R)-9-(4-methoxyphenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1148458
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
(6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40920022
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1015336
9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
(6R)-9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219515
(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
(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)-9-(4-tert-butylphenyl)-6-(furan-2-yl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40842228
(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
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
(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 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 4655026) is 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1N2.
What is the InChIKey of 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is WSPWJMBXBCNIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O2S/c26-16-9-7-14(8-10-16)15-12-18-22(20(32)13-15)23(21-6-3-11-34-21)31(24(33)25(27,28)29)19-5-2-1-4-17(19)30-18/h1-11,15,23,30H,12-13H2.
What are the key properties of 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 486.49 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4655026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).