16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid

C29H18F3NO2 — CID 24873747

IUPAC16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c2c1CNCc1c(-c3cc(F)c(F)c(F)c3)cc3ccccc3c1-2
InChIInChI=1S/C29H18F3NO2/c30-24-11-17(12-25(31)28(24)32)20-9-15-5-1-3-7-18(15)26-22(20)13-33-14-23-21(29(34)35)10-16-6-2-4-8-19(16)27(23)26/h1-12,33H,13-14H2,(H,34,35)
InChIKeyWQXKZOUTGFSGTK-UHFFFAOYSA-N
MW469.46 g/mol
LogP7.05
Rot. Bonds2

About 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid

16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid (PubChem CID 24873747) has the molecular formula C29H18F3NO2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid.

Molecular Properties

Compound Name16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid
PubChem CID24873747
Molecular FormulaC29H18F3NO2
Molecular Weight469.46 g/mol
Exact Mass469.13
IUPAC Name16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c2c1CNCc1c(-c3cc(F)c(F)c(F)c3)cc3ccccc3c1-2
InChIInChI=1S/C29H18F3NO2/c30-24-11-17(12-25(31)28(24)32)20-9-15-5-1-3-7-18(15)26-22(20)13-33-14-23-21(29(34)35)10-16-6-2-4-8-19(16)27(23)26/h1-12,33H,13-14H2,(H,34,35)
InChIKeyWQXKZOUTGFSGTK-UHFFFAOYSA-N
XLogP7.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid?
The IUPAC name of 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid (CID 24873747) is 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid.
What is the SMILES notation for 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid?
The canonical SMILES for 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid is O=C(O)c1cc2ccccc2c2c1CNCc1c(-c3cc(F)c(F)c(F)c3)cc3ccccc3c1-2.
What is the InChIKey of 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid?
The InChIKey is WQXKZOUTGFSGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F3NO2/c30-24-11-17(12-25(31)28(24)32)20-9-15-5-1-3-7-18(15)26-22(20)13-33-14-23-21(29(34)35)10-16-6-2-4-8-19(16)27(23)26/h1-12,33H,13-14H2,(H,34,35).
What are the key properties of 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid?
16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid has a molecular weight of 469.46 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid is sourced from PubChem (CID 24873747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).