(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

C29H27F3N2O3 — CID 40842228

IUPAC(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
SMILESCC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccco2)cc1
InChIInChI=1S/C29H27F3N2O3/c1-28(2,3)19-12-10-17(11-13-19)18-15-21-25(23(35)16-18)26(24-9-6-14-37-24)34(27(36)29(30,31)32)22-8-5-4-7-20(22)33-21/h4-14,18,26,33H,15-16H2,1-3H3/t18-,26+/m1/s1
InChIKeyYXJBVGKGKIRLFE-DWXRJYCRSA-N
MW508.54 g/mol
LogP7.04
Rot. Bonds2

About (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

(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 (PubChem CID 40842228) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40842228
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name(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
SMILESCC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccco2)cc1
InChIInChI=1S/C29H27F3N2O3/c1-28(2,3)19-12-10-17(11-13-19)18-15-21-25(23(35)16-18)26(24-9-6-14-37-24)34(27(36)29(30,31)32)22-8-5-4-7-20(22)33-21/h4-14,18,26,33H,15-16H2,1-3H3/t18-,26+/m1/s1
InChIKeyYXJBVGKGKIRLFE-DWXRJYCRSA-N
XLogP7.04
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741
(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1213248
(6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1071022
(6S,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223018
(6R,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223019
6,9-bis(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882108
(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41284995
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
5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 71571354
(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068680
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022
(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011624

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccco2)cc1.
What is the InChIKey of (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?
The InChIKey is YXJBVGKGKIRLFE-DWXRJYCRSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-28(2,3)19-12-10-17(11-13-19)18-15-21-25(23(35)16-18)26(24-9-6-14-37-24)34(27(36)29(30,31)32)22-8-5-4-7-20(22)33-21/h4-14,18,26,33H,15-16H2,1-3H3/t18-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.54 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40842228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).