2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide

C23H24BrN3O2 — CID 98265486

IUPAC2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)NCc1ccccc1Br)C(=O)[C@H]1CCCC1=N2
InChIInChI=1S/C23H24BrN3O2/c1-14-10-20-21(11-15(14)2)27(23(29)17-7-5-9-19(17)26-20)13-22(28)25-12-16-6-3-4-8-18(16)24/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyZQJPULGVXGKHLZ-KRWDZBQOSA-N
MW454.37 g/mol
LogP4.60
Rot. Bonds4

About 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide

2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide (PubChem CID 98265486) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide
PubChem CID98265486
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)NCc1ccccc1Br)C(=O)[C@H]1CCCC1=N2
InChIInChI=1S/C23H24BrN3O2/c1-14-10-20-21(11-15(14)2)27(23(29)17-7-5-9-19(17)26-20)13-22(28)25-12-16-6-3-4-8-18(16)24/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyZQJPULGVXGKHLZ-KRWDZBQOSA-N
XLogP4.60
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide?
The IUPAC name of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide (CID 98265486) is 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide is Cc1cc2c(cc1C)N(CC(=O)NCc1ccccc1Br)C(=O)[C@H]1CCCC1=N2.
What is the InChIKey of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide?
The InChIKey is ZQJPULGVXGKHLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-14-10-20-21(11-15(14)2)27(23(29)17-7-5-9-19(17)26-20)13-22(28)25-12-16-6-3-4-8-18(16)24/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3,(H,25,28)/t17-/m0/s1.
What are the key properties of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide?
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide has a molecular weight of 454.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide is sourced from PubChem (CID 98265486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).