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

C44H42N4O4 — CID 71453835

IUPAC1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-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)C2c1ccccc1
InChIInChI=1S/C44H42N4O4/c1-43(2)23-31-37(35(49)25-43)39(27-15-7-5-8-16-27)47(33-21-13-11-19-29(33)45-31)41(51)42(52)48-34-22-14-12-20-30(34)46-32-24-44(3,4)26-36(50)38(32)40(48)28-17-9-6-10-18-28/h5-22,39-40,45-46H,23-26H2,1-4H3
InChIKeyZZOKRSQSLSCEAE-UHFFFAOYSA-N
MW690.84 g/mol
LogP8.67
Rot. Bonds2

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

1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (PubChem CID 71453835) has the molecular formula C44H42N4O4 and a molecular weight of 690.84 g/mol. Its IUPAC name is 1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-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-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
PubChem CID71453835
Molecular FormulaC44H42N4O4
Molecular Weight690.84 g/mol
Exact Mass690.32
IUPAC Name1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-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)C2c1ccccc1
InChIInChI=1S/C44H42N4O4/c1-43(2)23-31-37(35(49)25-43)39(27-15-7-5-8-16-27)47(33-21-13-11-19-29(33)45-31)41(51)42(52)48-34-22-14-12-20-30(34)46-32-24-44(3,4)26-36(50)38(32)40(48)28-17-9-6-10-18-28/h5-22,39-40,45-46H,23-26H2,1-4H3
InChIKeyZZOKRSQSLSCEAE-UHFFFAOYSA-N
XLogP8.67
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

11-[4-(dimethylamino)phenyl]-10-isobutyryl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3244689
(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]vinyl]phenyl]pyrrolidine-2-carboxamide
CID 58768791
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
10-butanoyl-11-(4-fluorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3241756
2-[3-benzyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
CID 10580108
1,3-Bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione
CID 71453836
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
1,2-bis(7-oxo-6,9-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione
CID 71460796
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
(2S)-N-[4-[1-methyl-1-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 71520888
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide
CID 155527295
11-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2887079

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-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-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione (CID 71453835) is 1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-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-phenyl-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-phenyl-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)C2c1ccccc1.
What is the InChIKey of 1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
The InChIKey is ZZOKRSQSLSCEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O4/c1-43(2)23-31-37(35(49)25-43)39(27-15-7-5-8-16-27)47(33-21-13-11-19-29(33)45-31)41(51)42(52)48-34-22-14-12-20-30(34)46-32-24-44(3,4)26-36(50)38(32)40(48)28-17-9-6-10-18-28/h5-22,39-40,45-46H,23-26H2,1-4H3.
What are the key properties of 1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione?
1,2-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione has a molecular weight of 690.84 g/mol, XLogP of 8.67, 2 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-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)ethane-1,2-dione is sourced from PubChem (CID 71453835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).