(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C25H28N2O — CID 1395902

IUPAC(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@H](/C=C/c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C25H28N2O/c1-16-12-20-21(13-17(16)2)27-22-14-25(3,4)15-23(28)24(22)19(26-20)11-10-18-8-6-5-7-9-18/h5-13,19,26-27H,14-15H2,1-4H3/b11-10+/t19-/m1/s1
InChIKeyHVQGBYNCLDGQBV-GNISGLHKSA-N
MW372.51 g/mol
LogP5.87
Rot. Bonds2

About (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1395902) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1395902
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@H](/C=C/c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C25H28N2O/c1-16-12-20-21(13-17(16)2)27-22-14-25(3,4)15-23(28)24(22)19(26-20)11-10-18-8-6-5-7-9-18/h5-13,19,26-27H,14-15H2,1-4H3/b11-10+/t19-/m1/s1
InChIKeyHVQGBYNCLDGQBV-GNISGLHKSA-N
XLogP5.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

6-(2-hydroxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3152933
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7084279
(6R)-6-(2,5-difluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038717
(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1476855
(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 713973
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
(6R)-6-(2-hydroxy-5-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1086070
(6S)-6-(2-hydroxy-3-prop-2-enylphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7493655
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7349609
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460

Frequently Asked Questions

What is the IUPAC name of (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 1395902) is (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)N[C@H](/C=C/c1ccccc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HVQGBYNCLDGQBV-GNISGLHKSA-N. The full InChI is InChI=1S/C25H28N2O/c1-16-12-20-21(13-17(16)2)27-22-14-25(3,4)15-23(28)24(22)19(26-20)11-10-18-8-6-5-7-9-18/h5-13,19,26-27H,14-15H2,1-4H3/b11-10+/t19-/m1/s1.
What are the key properties of (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 372.51 g/mol, XLogP of 5.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1395902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).