2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide

C22H23N3O2 — CID 98265924

IUPAC2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC3=Nc3ccccc32)c(C)c1
InChIInChI=1S/C22H23N3O2/c1-14-10-11-17(15(2)12-14)24-21(26)13-25-20-9-4-3-7-19(20)23-18-8-5-6-16(18)22(25)27/h3-4,7,9-12,16H,5-6,8,13H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyOSVFFRVEUYDSDV-MRXNPFEDSA-N
MW361.45 g/mol
LogP4.16
Rot. Bonds3

About 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide

2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 98265924) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID98265924
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC3=Nc3ccccc32)c(C)c1
InChIInChI=1S/C22H23N3O2/c1-14-10-11-17(15(2)12-14)24-21(26)13-25-20-9-4-3-7-19(20)23-18-8-5-6-16(18)22(25)27/h3-4,7,9-12,16H,5-6,8,13H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyOSVFFRVEUYDSDV-MRXNPFEDSA-N
XLogP4.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 98265921
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 98265819
N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033322
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 98265916
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide
CID 98265872
N-(3-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033429
N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033388
N-(2,5-difluorophenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53005407
N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033431
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(4-chlorophenyl)acetamide
CID 98265859
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide
CID 98265863
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide
CID 98265666

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide (CID 98265924) is 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC3=Nc3ccccc32)c(C)c1.
What is the InChIKey of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is OSVFFRVEUYDSDV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-10-11-17(15(2)12-14)24-21(26)13-25-20-9-4-3-7-19(20)23-18-8-5-6-16(18)22(25)27/h3-4,7,9-12,16H,5-6,8,13H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide?
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 361.45 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 98265924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).