(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

C26H30N2O2 — CID 7493655

IUPAC(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
SMILESC=CCc1cccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c1O
InChIInChI=1S/C26H30N2O2/c1-6-8-17-9-7-10-18(25(17)30)24-23-21(13-26(4,5)14-22(23)29)27-19-11-15(2)16(3)12-20(19)28-24/h6-7,9-12,24,27-28,30H,1,8,13-14H2,2-5H3/t24-/m0/s1
InChIKeyACMZOUSSQPMXNT-DEOSSOPVSA-N
MW402.54 g/mol
LogP5.96
Rot. Bonds3

About (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

(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 (PubChem CID 7493655) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7493655
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(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
SMILESC=CCc1cccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c1O
InChIInChI=1S/C26H30N2O2/c1-6-8-17-9-7-10-18(25(17)30)24-23-21(13-26(4,5)14-22(23)29)27-19-11-15(2)16(3)12-20(19)28-24/h6-7,9-12,24,27-28,30H,1,8,13-14H2,2-5H3/t24-/m0/s1
InChIKeyACMZOUSSQPMXNT-DEOSSOPVSA-N
XLogP5.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(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)-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
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
(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
(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
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(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
(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7092805
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1002845

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCc1cccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c1O.
What is the InChIKey of (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?
The InChIKey is ACMZOUSSQPMXNT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-6-8-17-9-7-10-18(25(17)30)24-23-21(13-26(4,5)14-22(23)29)27-19-11-15(2)16(3)12-20(19)28-24/h6-7,9-12,24,27-28,30H,1,8,13-14H2,2-5H3/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.54 g/mol, XLogP of 5.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7493655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).