(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

C30H27F3N2O4 — CID 1128108

IUPAC(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
SMILESCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C30H27F3N2O4/c1-3-39-26-11-7-4-8-21(26)28-27-23(16-19(17-25(27)36)18-12-14-20(38-2)15-13-18)34-22-9-5-6-10-24(22)35(28)29(37)30(31,32)33/h4-15,19,28,34H,3,16-17H2,1-2H3/t19-,28+/m0/s1
InChIKeyJWHPNEHFOAMISW-HMILPKGGSA-N
MW536.55 g/mol
LogP6.56
Rot. Bonds5

About (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

(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 (PubChem CID 1128108) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1128108
Molecular FormulaC30H27F3N2O4
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC Name(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
SMILESCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C30H27F3N2O4/c1-3-39-26-11-7-4-8-21(26)28-27-23(16-19(17-25(27)36)18-12-14-20(38-2)15-13-18)34-22-9-5-6-10-24(22)35(28)29(37)30(31,32)33/h4-15,19,28,34H,3,16-17H2,1-2H3/t19-,28+/m0/s1
InChIKeyJWHPNEHFOAMISW-HMILPKGGSA-N
XLogP6.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 99661876
(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,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)-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)-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
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccccc1[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)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JWHPNEHFOAMISW-HMILPKGGSA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-3-39-26-11-7-4-8-21(26)28-27-23(16-19(17-25(27)36)18-12-14-20(38-2)15-13-18)34-22-9-5-6-10-24(22)35(28)29(37)30(31,32)33/h4-15,19,28,34H,3,16-17H2,1-2H3/t19-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.55 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1128108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).