3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid

C20H19FN4O2 — CID 146486321

IUPAC3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c1-11(2)19-15(7-8-17(26)27)18-16(9-12-10-22-24-20(12)23-18)25(19)14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyKEWCNYJQRFXSMU-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.18
Rot. Bonds5

About 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid

3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid (PubChem CID 146486321) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
PubChem CID146486321
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c1-11(2)19-15(7-8-17(26)27)18-16(9-12-10-22-24-20(12)23-18)25(19)14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyKEWCNYJQRFXSMU-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-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid with MolForge

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Related Compounds

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(3,5-diethyl-1-[2-fluoro-4-(3H-imidazo[4,5-b]pyridin-2-yl)benzyl]-1H-pyrazol-4-yl)acetic acid
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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
1-{1-[(5-Bromofuran-2-yl)methyl]piperidin-
CID 136214321
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
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ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate
CID 58494455
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(2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid
CID 66992580
3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[1,2-a][1,3,5]triazin-2-yl]pentanoic acid
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CID 69314438

Frequently Asked Questions

What is the IUPAC name of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid?
The IUPAC name of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid (CID 146486321) is 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid.
What is the SMILES notation for 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid?
The canonical SMILES for 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid?
The InChIKey is KEWCNYJQRFXSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-11(2)19-15(7-8-17(26)27)18-16(9-12-10-22-24-20(12)23-18)25(19)14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid?
3-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-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-[10-(4-fluorophenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid is sourced from PubChem (CID 146486321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).