N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

C18H16ClFN4O2 — CID 91908642

IUPACN-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)c(Cl)c1)CCC3
InChIInChI=1S/C18H16ClFN4O2/c1-10-7-14-17(18(26)23-6-2-3-15(23)22-14)24(10)9-16(25)21-11-4-5-13(20)12(19)8-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,21,25)
InChIKeyOQQUHMZPZHIIKR-UHFFFAOYSA-N
MW374.80 g/mol
LogP2.88
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908642) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908642
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)c(Cl)c1)CCC3
InChIInChI=1S/C18H16ClFN4O2/c1-10-7-14-17(18(26)23-6-2-3-15(23)22-14)24(10)9-16(25)21-11-4-5-13(20)12(19)8-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,21,25)
InChIKeyOQQUHMZPZHIIKR-UHFFFAOYSA-N
XLogP2.88
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (CID 91908642) is N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)c(Cl)c1)CCC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is OQQUHMZPZHIIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-10-7-14-17(18(26)23-6-2-3-15(23)22-14)24(10)9-16(25)21-11-4-5-13(20)12(19)8-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,21,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 374.80 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).