1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione

C38H38N4O4 — CID 71455571

IUPAC1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2
InChIInChI=1S/C38H38N4O4/c1-37(2)18-27-24(31(43)20-37)22-41(29-16-10-8-14-25(29)39-27)35(45)36(46)42-30-17-11-9-15-26(30)40-28-19-38(3,4)21-32(44)33(28)34(42)23-12-6-5-7-13-23/h5-17,34,39-40H,18-22H2,1-4H3
InChIKeyUYLMAOOKHVVQNI-UHFFFAOYSA-N
MW614.75 g/mol
LogP6.93
Rot. Bonds1

About 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione

1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (PubChem CID 71455571) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
PubChem CID71455571
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC Name1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2
InChIInChI=1S/C38H38N4O4/c1-37(2)18-27-24(31(43)20-37)22-41(29-16-10-8-14-25(29)39-27)35(45)36(46)42-30-17-11-9-15-26(30)40-28-19-38(3,4)21-32(44)33(28)34(42)23-12-6-5-7-13-23/h5-17,34,39-40H,18-22H2,1-4H3
InChIKeyUYLMAOOKHVVQNI-UHFFFAOYSA-N
XLogP6.93
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The IUPAC name of 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (CID 71455571) is 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The canonical SMILES for 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2.
What is the InChIKey of 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The InChIKey is UYLMAOOKHVVQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-37(2)18-27-24(31(43)20-37)22-41(29-16-10-8-14-25(29)39-27)35(45)36(46)42-30-17-11-9-15-26(30)40-28-19-38(3,4)21-32(44)33(28)34(42)23-12-6-5-7-13-23/h5-17,34,39-40H,18-22H2,1-4H3.
What are the key properties of 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione has a molecular weight of 614.75 g/mol, XLogP of 6.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione is sourced from PubChem (CID 71455571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).