6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C19H17FN4O3 — CID 54748776

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C19H17FN4O3/c1-21-18(26)13-17(25)15-16-14(22-6-7-24(16)19(13)27)11(9-23-15)8-10-2-4-12(20)5-3-10/h2-5,9,22,25H,6-8H2,1H3,(H,21,26)
InChIKeyKRZCUKDVNMTGSS-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.62
Rot. Bonds3

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748776) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748776
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C19H17FN4O3/c1-21-18(26)13-17(25)15-16-14(22-6-7-24(16)19(13)27)11(9-23-15)8-10-2-4-12(20)5-3-10/h2-5,9,22,25H,6-8H2,1H3,(H,21,26)
InChIKeyKRZCUKDVNMTGSS-UHFFFAOYSA-N
XLogP1.62
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748776) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is KRZCUKDVNMTGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-21-18(26)13-17(25)15-16-14(22-6-7-24(16)19(13)27)11(9-23-15)8-10-2-4-12(20)5-3-10/h2-5,9,22,25H,6-8H2,1H3,(H,21,26).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).