4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate

C34H32F3N2O4- — CID 2722318

IUPAC4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
SMILESCC(C)(C)c1ccc([C@H]2C=C3Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H](c4ccc(C(F)(F)F)cc4)[C@@H]3C(=O)C2)cc1
InChIInChI=1S/C34H33F3N2O4/c1-33(2,3)23-12-8-20(9-13-23)22-18-26-31(28(40)19-22)32(21-10-14-24(15-11-21)34(35,36)37)39(29(41)16-17-30(42)43)27-7-5-4-6-25(27)38-26/h4-15,18,22,31-32,38H,16-17,19H2,1-3H3,(H,42,43)/p-1/t22-,31-,32+/m0/s1
InChIKeyFNNAHZLWIJQGEM-IBJFMNDQSA-M
MW589.63 g/mol
LogP6.29
Rot. Bonds5

About 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate

4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate (PubChem CID 2722318) has the molecular formula C34H32F3N2O4- and a molecular weight of 589.63 g/mol. Its IUPAC name is 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
PubChem CID2722318
Molecular FormulaC34H32F3N2O4-
Molecular Weight589.63 g/mol
Exact Mass589.23
IUPAC Name4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
SMILESCC(C)(C)c1ccc([C@H]2C=C3Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H](c4ccc(C(F)(F)F)cc4)[C@@H]3C(=O)C2)cc1
InChIInChI=1S/C34H33F3N2O4/c1-33(2,3)23-12-8-20(9-13-23)22-18-26-31(28(40)19-22)32(21-10-14-24(15-11-21)34(35,36)37)39(29(41)16-17-30(42)43)27-7-5-4-6-25(27)38-26/h4-15,18,22,31-32,38H,16-17,19H2,1-3H3,(H,42,43)/p-1/t22-,31-,32+/m0/s1
InChIKeyFNNAHZLWIJQGEM-IBJFMNDQSA-M
XLogP6.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The IUPAC name of 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate (CID 2722318) is 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate is CC(C)(C)c1ccc([C@H]2C=C3Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H](c4ccc(C(F)(F)F)cc4)[C@@H]3C(=O)C2)cc1.
What is the InChIKey of 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
The InChIKey is FNNAHZLWIJQGEM-IBJFMNDQSA-M. The full InChI is InChI=1S/C34H33F3N2O4/c1-33(2,3)23-12-8-20(9-13-23)22-18-26-31(28(40)19-22)32(21-10-14-24(15-11-21)34(35,36)37)39(29(41)16-17-30(42)43)27-7-5-4-6-25(27)38-26/h4-15,18,22,31-32,38H,16-17,19H2,1-3H3,(H,42,43)/p-1/t22-,31-,32+/m0/s1.
What are the key properties of 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate?
4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate has a molecular weight of 589.63 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate is sourced from PubChem (CID 2722318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).