(1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C21H19F2NO2 — CID 124780002

IUPAC(1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1cc(F)ccc1F)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H19F2NO2/c22-12-6-7-16(23)15(9-12)20-18-11-5-4-10(8-11)17(18)13-2-1-3-14(21(25)26)19(13)24-20/h1-3,6-7,9-11,17-18,20,24H,4-5,8H2,(H,25,26)/t10-,11-,17-,18+,20+/m0/s1
InChIKeyCHVWEFCXKUCBPM-ZCUMGQRUSA-N
MW355.38 g/mol
LogP4.96
Rot. Bonds2

About (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

(1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 124780002) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID124780002
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Name(1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1cc(F)ccc1F)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H19F2NO2/c22-12-6-7-16(23)15(9-12)20-18-11-5-4-10(8-11)17(18)13-2-1-3-14(21(25)26)19(13)24-20/h1-3,6-7,9-11,17-18,20,24H,4-5,8H2,(H,25,26)/t10-,11-,17-,18+,20+/m0/s1
InChIKeyCHVWEFCXKUCBPM-ZCUMGQRUSA-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 (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 124780002) is (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.
What is the SMILES notation for (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is O=C(O)c1cccc2c1N[C@H](c1cc(F)ccc1F)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21.
What is the InChIKey of (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is CHVWEFCXKUCBPM-ZCUMGQRUSA-N. The full InChI is InChI=1S/C21H19F2NO2/c22-12-6-7-16(23)15(9-12)20-18-11-5-4-10(8-11)17(18)13-2-1-3-14(21(25)26)19(13)24-20/h1-3,6-7,9-11,17-18,20,24H,4-5,8H2,(H,25,26)/t10-,11-,17-,18+,20+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic 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 (1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 124780002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).