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

C21H20FNO2 — CID 18555690

IUPAC(1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C21H20FNO2/c22-16-7-2-1-4-13(16)20-18-12-9-8-11(10-12)17(18)14-5-3-6-15(21(24)25)19(14)23-20/h1-7,11-12,17-18,20,23H,8-10H2,(H,24,25)/t11-,12-,17+,18+,20+/m0/s1
InChIKeyVNZBMYOFBVVHJR-QZQWXXKDSA-N
MW337.39 g/mol
LogP4.82
Rot. Bonds2

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

(1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 18555690) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID18555690
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name(1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C21H20FNO2/c22-16-7-2-1-4-13(16)20-18-12-9-8-11(10-12)17(18)14-5-3-6-15(21(24)25)19(14)23-20/h1-7,11-12,17-18,20,23H,8-10H2,(H,24,25)/t11-,12-,17+,18+,20+/m0/s1
InChIKeyVNZBMYOFBVVHJR-QZQWXXKDSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-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,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 18555690) is (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-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,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-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](c1ccccc1F)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21.
What is the InChIKey of (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is VNZBMYOFBVVHJR-QZQWXXKDSA-N. The full InChI is InChI=1S/C21H20FNO2/c22-16-7-2-1-4-13(16)20-18-12-9-8-11(10-12)17(18)14-5-3-6-15(21(24)25)19(14)23-20/h1-7,11-12,17-18,20,23H,8-10H2,(H,24,25)/t11-,12-,17+,18+,20+/m0/s1.
What are the key properties of (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 18555690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).