2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide

C22H23N3O2 — CID 98265916

IUPAC2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)[C@H]2CCCC2=Nc2ccccc21
InChIInChI=1S/C22H23N3O2/c1-14-7-5-8-15(2)21(14)24-20(26)13-25-19-12-4-3-10-18(19)23-17-11-6-9-16(17)22(25)27/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyAWBIPIIQYKEYFZ-INIZCTEOSA-N
MW361.45 g/mol
LogP4.16
Rot. Bonds3

About 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 98265916) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID98265916
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)[C@H]2CCCC2=Nc2ccccc21
InChIInChI=1S/C22H23N3O2/c1-14-7-5-8-15(2)21(14)24-20(26)13-25-19-12-4-3-10-18(19)23-17-11-6-9-16(17)22(25)27/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyAWBIPIIQYKEYFZ-INIZCTEOSA-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

N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033431
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98265924
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 98265921
N-(3-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033429
N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033322
N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033296
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-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 98265819
ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate
CID 98265842
ethyl 4-[[2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetyl]amino]benzoate
CID 53033318
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98265829

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide (CID 98265916) is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1C(=O)[C@H]2CCCC2=Nc2ccccc21.
What is the InChIKey of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is AWBIPIIQYKEYFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-7-5-8-15(2)21(14)24-20(26)13-25-19-12-4-3-10-18(19)23-17-11-6-9-16(17)22(25)27/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-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-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 98265916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).