2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid

C17H13FN6O3 — CID 66496927

IUPAC2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
SMILESCc1nn2c(nnc3c(=O)n(C(C)C(=O)O)cnc32)c1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN6O3/c1-8-12(10-3-5-11(18)6-4-10)14-21-20-13-15(24(14)22-8)19-7-23(16(13)25)9(2)17(26)27/h3-7,9H,1-2H3,(H,26,27)
InChIKeyBYGAGBGGEQWVDD-UHFFFAOYSA-N
MW368.33 g/mol
LogP1.59
Rot. Bonds3

About 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid

2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid (PubChem CID 66496927) has the molecular formula C17H13FN6O3 and a molecular weight of 368.33 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
PubChem CID66496927
Molecular FormulaC17H13FN6O3
Molecular Weight368.33 g/mol
Exact Mass368.10
IUPAC Name2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
SMILESCc1nn2c(nnc3c(=O)n(C(C)C(=O)O)cnc32)c1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN6O3/c1-8-12(10-3-5-11(18)6-4-10)14-21-20-13-15(24(14)22-8)19-7-23(16(13)25)9(2)17(26)27/h3-7,9H,1-2H3,(H,26,27)
InChIKeyBYGAGBGGEQWVDD-UHFFFAOYSA-N
XLogP1.59
TPSA115.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid with MolForge

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Related Compounds

5-(4-fluorophenyl)-4-methyl-11-(pyridin-3-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496850
11-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496943
3-[4-ethyl-5-(4-fluorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
CID 66496994
11-cyclohexyl-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496590
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid
CID 66496679
methyl (2S)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7111187
4-ethyl-5-(4-fluorophenyl)-11-[(4-methylphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496907
4-ethyl-5-(4-fluorophenyl)-11-pentyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496993
N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide
CID 71671238
11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252147
5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496789
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid (CID 66496927) is 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid is Cc1nn2c(nnc3c(=O)n(C(C)C(=O)O)cnc32)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid?
The InChIKey is BYGAGBGGEQWVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O3/c1-8-12(10-3-5-11(18)6-4-10)14-21-20-13-15(24(14)22-8)19-7-23(16(13)25)9(2)17(26)27/h3-7,9H,1-2H3,(H,26,27).
What are the key properties of 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid?
2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid has a molecular weight of 368.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid is sourced from PubChem (CID 66496927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).