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

C23H25N3O2 — CID 53033431

IUPACN-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CN1C(=O)C2CCCC2=Nc2ccccc21
InChIInChI=1S/C23H25N3O2/c1-3-16-9-6-8-15(2)22(16)25-21(27)14-26-20-13-5-4-11-19(20)24-18-12-7-10-17(18)23(26)28/h4-6,8-9,11,13,17H,3,7,10,12,14H2,1-2H3,(H,25,27)
InChIKeyAQZFWQSOSNUJQI-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.42
Rot. Bonds4

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

N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (PubChem CID 53033431) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
PubChem CID53033431
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CN1C(=O)C2CCCC2=Nc2ccccc21
InChIInChI=1S/C23H25N3O2/c1-3-16-9-6-8-15(2)22(16)25-21(27)14-26-20-13-5-4-11-19(20)24-18-12-7-10-17(18)23(26)28/h4-6,8-9,11,13,17H,3,7,10,12,14H2,1-2H3,(H,25,27)
InChIKeyAQZFWQSOSNUJQI-UHFFFAOYSA-N
XLogP4.42
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-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
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 98265819
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 98265810
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98265829
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide
CID 98265872
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 98265786
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265769
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7442474

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (CID 53033431) is N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is CCc1cccc(C)c1NC(=O)CN1C(=O)C2CCCC2=Nc2ccccc21.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The InChIKey is AQZFWQSOSNUJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-3-16-9-6-8-15(2)22(16)25-21(27)14-26-20-13-5-4-11-19(20)24-18-12-7-10-17(18)23(26)28/h4-6,8-9,11,13,17H,3,7,10,12,14H2,1-2H3,(H,25,27).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide has a molecular weight of 375.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 53033431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).