10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

C21H21NO2 — CID 2924685

IUPAC10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2
InChIInChI=1S/C21H21NO2/c23-21(24)15-8-9-17-16(11-15)18-13-6-7-14(10-13)19(18)20(22-17)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,18-20,22H,6-7,10H2,(H,23,24)
InChIKeyPEIGAFLQZLAFNK-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.68
Rot. Bonds2

About 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (PubChem CID 2924685) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Name10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
PubChem CID2924685
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2
InChIInChI=1S/C21H21NO2/c23-21(24)15-8-9-17-16(11-15)18-13-6-7-14(10-13)19(18)20(22-17)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,18-20,22H,6-7,10H2,(H,23,24)
InChIKeyPEIGAFLQZLAFNK-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The IUPAC name of 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (CID 2924685) is 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.
What is the SMILES notation for 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The canonical SMILES for 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2.
What is the InChIKey of 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The InChIKey is PEIGAFLQZLAFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21(24)15-8-9-17-16(11-15)18-13-6-7-14(10-13)19(18)20(22-17)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,18-20,22H,6-7,10H2,(H,23,24).
What are the key properties of 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is sourced from PubChem (CID 2924685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).