2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

C25H22FNO2 — CID 4017276

IUPAC2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)C1C=CCC1C(c1ccccc1F)N3CC1CC=CC21
InChIInChI=1S/C25H22FNO2/c26-22-10-2-1-6-19(22)23-18-9-4-8-17(18)21-12-15(25(28)29)11-20-16-7-3-5-14(16)13-27(23)24(20)21/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2,(H,28,29)
InChIKeyXPWUMPZXMZMOQI-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.42
Rot. Bonds2

About 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid (PubChem CID 4017276) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
PubChem CID4017276
Molecular FormulaC25H22FNO2
Molecular Weight387.45 g/mol
Exact Mass387.16
IUPAC Name2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)C1C=CCC1C(c1ccccc1F)N3CC1CC=CC21
InChIInChI=1S/C25H22FNO2/c26-22-10-2-1-6-19(22)23-18-9-4-8-17(18)21-12-15(25(28)29)11-20-16-7-3-5-14(16)13-27(23)24(20)21/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2,(H,28,29)
InChIKeyXPWUMPZXMZMOQI-UHFFFAOYSA-N
XLogP5.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid (CID 4017276) is 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid is O=C(O)c1cc2c3c(c1)C1C=CCC1C(c1ccccc1F)N3CC1CC=CC21.
What is the InChIKey of 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
The InChIKey is XPWUMPZXMZMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2/c26-22-10-2-1-6-19(22)23-18-9-4-8-17(18)21-12-15(25(28)29)11-20-16-7-3-5-14(16)13-27(23)24(20)21/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2,(H,28,29).
What are the key properties of 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid has a molecular weight of 387.45 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid is sourced from PubChem (CID 4017276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).