3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid

C19H18FN5O2 — CID 146486298

IUPAC3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2nc3[nH]ncc3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN5O2/c1-10(2)17-13(7-8-15(26)27)16-19(22-14-9-21-24-18(14)23-16)25(17)12-5-3-11(20)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,26,27)(H,21,23,24)
InChIKeyTXYRJZOVORFNIO-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.58
Rot. Bonds5

About 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid

3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid (PubChem CID 146486298) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid
PubChem CID146486298
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2nc3[nH]ncc3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN5O2/c1-10(2)17-13(7-8-15(26)27)16-19(22-14-9-21-24-18(14)23-16)25(17)12-5-3-11(20)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,26,27)(H,21,23,24)
InChIKeyTXYRJZOVORFNIO-UHFFFAOYSA-N
XLogP3.58
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid with MolForge

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Related Compounds

2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
(3,5-diethyl-1-[2-fluoro-4-(3H-imidazo[4,5-b]pyridin-2-yl)benzyl]-1H-pyrazol-4-yl)acetic acid
CID 68386479
2-[3,5-diethyl-1-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197999
2-[3,5-diethyl-1-[[2-fluoro-4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198035
2-[3,5-diethyl-1-[[2-fluoro-4-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198046
2-[1-[[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198049
Ethyl 4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexane-1-carboxylate
CID 168220116
4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 126962450
3-[6-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanoic acid
CID 22477605
4-(4-fluorophenyl)-4-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]butan-1-ol
CID 58494346
ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate
CID 58494455
1-Methyl-4-cyclopropylamino-7-(4'-fluoro-3'-carboxyethylphenyl)-pyrazolo[5,1-b]purine
CID 59655866

Frequently Asked Questions

What is the IUPAC name of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid?
The IUPAC name of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid (CID 146486298) is 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid.
What is the SMILES notation for 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid?
The canonical SMILES for 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2nc3[nH]ncc3nc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid?
The InChIKey is TXYRJZOVORFNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-10(2)17-13(7-8-15(26)27)16-19(22-14-9-21-24-18(14)23-16)25(17)12-5-3-11(20)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,26,27)(H,21,23,24).
What are the key properties of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid?
3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid has a molecular weight of 367.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-12-yl]propanoic acid is sourced from PubChem (CID 146486298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).