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

C22H23N3O2 — CID 53033296

IUPACN-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)C3CCCC3=Nc3ccccc32)cc1
InChIInChI=1S/C22H23N3O2/c1-2-15-10-12-16(13-11-15)23-21(26)14-25-20-9-4-3-7-19(20)24-18-8-5-6-17(18)22(25)27/h3-4,7,9-13,17H,2,5-6,8,14H2,1H3,(H,23,26)
InChIKeyRBDURIQAMDYBLU-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.11
Rot. Bonds4

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

N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (PubChem CID 53033296) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
PubChem CID53033296
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)C3CCCC3=Nc3ccccc32)cc1
InChIInChI=1S/C22H23N3O2/c1-2-15-10-12-16(13-11-15)23-21(26)14-25-20-9-4-3-7-19(20)24-18-8-5-6-17(18)22(25)27/h3-4,7,9-13,17H,2,5-6,8,14H2,1H3,(H,23,26)
InChIKeyRBDURIQAMDYBLU-UHFFFAOYSA-N
XLogP4.11
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (CID 53033296) is N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is CCc1ccc(NC(=O)CN2C(=O)C3CCCC3=Nc3ccccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The InChIKey is RBDURIQAMDYBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-2-15-10-12-16(13-11-15)23-21(26)14-25-20-9-4-3-7-19(20)24-18-8-5-6-17(18)22(25)27/h3-4,7,9-13,17H,2,5-6,8,14H2,1H3,(H,23,26).
What are the key properties of N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide has a molecular weight of 361.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 53033296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).