(6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H29F3N2O4 — CID 94482036

IUPAC(6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C31H29F3N2O4/c1-3-16-40-27-11-7-4-8-22(27)29-28-24(17-20(18-26(28)37)19-12-14-21(39-2)15-13-19)35-23-9-5-6-10-25(23)36(29)30(38)31(32,33)34/h4-15,20,29,35H,3,16-18H2,1-2H3/t20-,29+/m0/s1
InChIKeyZBTVEZAYTNGJOI-AFJIDDCJSA-N
MW550.58 g/mol
LogP6.95
Rot. Bonds6

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

(6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 94482036) has the molecular formula C31H29F3N2O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID94482036
Molecular FormulaC31H29F3N2O4
Molecular Weight550.58 g/mol
Exact Mass550.21
IUPAC Name(6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C31H29F3N2O4/c1-3-16-40-27-11-7-4-8-22(27)29-28-24(17-20(18-26(28)37)19-12-14-21(39-2)15-13-19)35-23-9-5-6-10-25(23)36(29)30(38)31(32,33)34/h4-15,20,29,35H,3,16-18H2,1-2H3/t20-,29+/m0/s1
InChIKeyZBTVEZAYTNGJOI-AFJIDDCJSA-N
XLogP6.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9S)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128108
(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41019592
(6S,9S)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733047
(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733048
(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-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4295722
5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3964817
(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
(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,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
(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,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 94482036) is (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F.
What is the InChIKey of (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZBTVEZAYTNGJOI-AFJIDDCJSA-N. The full InChI is InChI=1S/C31H29F3N2O4/c1-3-16-40-27-11-7-4-8-22(27)29-28-24(17-20(18-26(28)37)19-12-14-21(39-2)15-13-19)35-23-9-5-6-10-25(23)36(29)30(38)31(32,33)34/h4-15,20,29,35H,3,16-18H2,1-2H3/t20-,29+/m0/s1.
What are the key properties of (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 550.58 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 94482036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).