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

C20H21FN4O2 — CID 91908681

IUPACN-[(4-fluorophenyl)methyl]-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)NCc1ccc(F)cc1)CCCC3
InChIInChI=1S/C20H21FN4O2/c1-13-10-16-19(20(27)24-9-3-2-4-17(24)23-16)25(13)12-18(26)22-11-14-5-7-15(21)8-6-14/h5-8,10H,2-4,9,11-12H2,1H3,(H,22,26)
InChIKeyDUZINJBABFVNPX-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.30
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 91908681) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908681
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC NameN-[(4-fluorophenyl)methyl]-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)NCc1ccc(F)cc1)CCCC3
InChIInChI=1S/C20H21FN4O2/c1-13-10-16-19(20(27)24-9-3-2-4-17(24)23-16)25(13)12-18(26)22-11-14-5-7-15(21)8-6-14/h5-8,10H,2-4,9,11-12H2,1H3,(H,22,26)
InChIKeyDUZINJBABFVNPX-UHFFFAOYSA-N
XLogP2.30
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (CID 91908681) is N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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)NCc1ccc(F)cc1)CCCC3.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-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 DUZINJBABFVNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-13-10-16-19(20(27)24-9-3-2-4-17(24)23-16)25(13)12-18(26)22-11-14-5-7-15(21)8-6-14/h5-8,10H,2-4,9,11-12H2,1H3,(H,22,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 368.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-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 91908681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).