4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid

C21H19F2NO2 — CID 124780860

IUPAC4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C21H19F2NO2/c22-14-8-15-17-12-5-6-13(7-12)18(17)19(24-20(15)16(23)9-14)10-1-3-11(4-2-10)21(25)26/h1-4,8-9,12-13,17-19,24H,5-7H2,(H,25,26)/t12-,13-,17-,18+,19-/m0/s1
InChIKeyUVSKMCDCQANQJJ-KMNYTQEUSA-N
MW355.38 g/mol
LogP4.96
Rot. Bonds2

About 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid

4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid (PubChem CID 124780860) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
PubChem CID124780860
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Name4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C21H19F2NO2/c22-14-8-15-17-12-5-6-13(7-12)18(17)19(24-20(15)16(23)9-14)10-1-3-11(4-2-10)21(25)26/h1-4,8-9,12-13,17-19,24H,5-7H2,(H,25,26)/t12-,13-,17-,18+,19-/m0/s1
InChIKeyUVSKMCDCQANQJJ-KMNYTQEUSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The IUPAC name of 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid (CID 124780860) is 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1.
What is the InChIKey of 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The InChIKey is UVSKMCDCQANQJJ-KMNYTQEUSA-N. The full InChI is InChI=1S/C21H19F2NO2/c22-14-8-15-17-12-5-6-13(7-12)18(17)19(24-20(15)16(23)9-14)10-1-3-11(4-2-10)21(25)26/h1-4,8-9,12-13,17-19,24H,5-7H2,(H,25,26)/t12-,13-,17-,18+,19-/m0/s1.
What are the key properties of 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid has a molecular weight of 355.38 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid is sourced from PubChem (CID 124780860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).