3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid

C20H19FN4O2 — CID 146486241

IUPAC3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c1-11(2)19-14(7-8-18(26)27)15-9-16-17(10-22-24-16)23-20(15)25(19)13-5-3-12(21)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyGGMBFTXJFOJAIE-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.18
Rot. Bonds5

About 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid

3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid (PubChem CID 146486241) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid
PubChem CID146486241
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c1-11(2)19-14(7-8-18(26)27)15-9-16-17(10-22-24-16)23-20(15)25(19)13-5-3-12(21)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyGGMBFTXJFOJAIE-UHFFFAOYSA-N
XLogP4.18
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-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
2-[6-Methyl-1-[2-(triazol-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225700
(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-[[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-[1-Ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
CID 11596559
4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzoic acid
CID 22032464
3-[6-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanoic acid
CID 22477605
4-[8-amino-1-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 58111139

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid (CID 146486241) is 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3nc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
The InChIKey is GGMBFTXJFOJAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-11(2)19-14(7-8-18(26)27)15-9-16-17(10-22-24-16)23-20(15)25(19)13-5-3-12(21)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,22,24)(H,26,27).
What are the key properties of 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid?
3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid has a molecular weight of 366.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]propanoic acid is sourced from PubChem (CID 146486241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).