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

C32H34N4O4 — CID 71462732

IUPAC1,2-bis(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)N1CC3=C(CC(C)(C)CC3=O)Nc3ccccc31)C2
InChIInChI=1S/C32H34N4O4/c1-31(2)13-23-19(27(37)15-31)17-35(25-11-7-5-9-21(25)33-23)29(39)30(40)36-18-20-24(14-32(3,4)16-28(20)38)34-22-10-6-8-12-26(22)36/h5-12,33-34H,13-18H2,1-4H3
InChIKeyOUMIPKBUGNYVSL-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.19
Rot. Bonds

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

1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (PubChem CID 71462732) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
PubChem CID71462732
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name1,2-bis(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)N1CC3=C(CC(C)(C)CC3=O)Nc3ccccc31)C2
InChIInChI=1S/C32H34N4O4/c1-31(2)13-23-19(27(37)15-31)17-35(25-11-7-5-9-21(25)33-23)29(39)30(40)36-18-20-24(14-32(3,4)16-28(20)38)34-22-10-6-8-12-26(22)36/h5-12,33-34H,13-18H2,1-4H3
InChIKeyOUMIPKBUGNYVSL-UHFFFAOYSA-N
XLogP5.19
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (CID 71462732) is 1,2-bis(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 1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(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)N1CC3=C(CC(C)(C)CC3=O)Nc3ccccc31)C2.
What is the InChIKey of 1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The InChIKey is OUMIPKBUGNYVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-31(2)13-23-19(27(37)15-31)17-35(25-11-7-5-9-21(25)33-23)29(39)30(40)36-18-20-24(14-32(3,4)16-28(20)38)34-22-10-6-8-12-26(22)36/h5-12,33-34H,13-18H2,1-4H3.
What are the key properties of 1,2-bis(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
1,2-bis(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 538.65 g/mol, XLogP of 5.19, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(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 71462732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).