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

C23H24ClN3O2 — CID 53033388

IUPACN-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C3CCCC3=Nc3cc(C)c(C)cc32)c(Cl)c1
InChIInChI=1S/C23H24ClN3O2/c1-13-7-8-19(17(24)9-13)26-22(28)12-27-21-11-15(3)14(2)10-20(21)25-18-6-4-5-16(18)23(27)29/h7-11,16H,4-6,12H2,1-3H3,(H,26,28)
InChIKeyAVZMRMYVISRMTB-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.12
Rot. Bonds3

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

N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (PubChem CID 53033388) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
PubChem CID53033388
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC NameN-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C3CCCC3=Nc3cc(C)c(C)cc32)c(Cl)c1
InChIInChI=1S/C23H24ClN3O2/c1-13-7-8-19(17(24)9-13)26-22(28)12-27-21-11-15(3)14(2)10-20(21)25-18-6-4-5-16(18)23(27)29/h7-11,16H,4-6,12H2,1-3H3,(H,26,28)
InChIKeyAVZMRMYVISRMTB-UHFFFAOYSA-N
XLogP5.12
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The IUPAC name of 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) is N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)C3CCCC3=Nc3cc(C)c(C)cc32)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The InChIKey is AVZMRMYVISRMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-13-7-8-19(17(24)9-13)26-22(28)12-27-21-11-15(3)14(2)10-20(21)25-18-6-4-5-16(18)23(27)29/h7-11,16H,4-6,12H2,1-3H3,(H,26,28).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide has a molecular weight of 409.92 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 53033388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).