N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

C19H18ClFN4O2 — CID 91908671

IUPACN-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Cl)cc1F)CCCC3
InChIInChI=1S/C19H18ClFN4O2/c1-11-8-15-18(19(27)24-7-3-2-4-16(24)22-15)25(11)10-17(26)23-14-6-5-12(20)9-13(14)21/h5-6,8-9H,2-4,7,10H2,1H3,(H,23,26)
InChIKeyXHTOMGDJCDNUBX-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.27
Rot. Bonds3

About N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908671) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908671
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Cl)cc1F)CCCC3
InChIInChI=1S/C19H18ClFN4O2/c1-11-8-15-18(19(27)24-7-3-2-4-16(24)22-15)25(11)10-17(26)23-14-6-5-12(20)9-13(14)21/h5-6,8-9H,2-4,7,10H2,1H3,(H,23,26)
InChIKeyXHTOMGDJCDNUBX-UHFFFAOYSA-N
XLogP3.27
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (CID 91908671) is N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(Cl)cc1F)CCCC3.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is XHTOMGDJCDNUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-11-8-15-18(19(27)24-7-3-2-4-16(24)22-15)25(11)10-17(26)23-14-6-5-12(20)9-13(14)21/h5-6,8-9H,2-4,7,10H2,1H3,(H,23,26).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 388.83 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).