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

C21H20ClNO2 — CID 124832275

IUPAC(1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C21H20ClNO2/c22-14-4-1-3-13(10-14)19-18-12-8-7-11(9-12)17(18)15-5-2-6-16(21(24)25)20(15)23-19/h1-6,10-12,17-19,23H,7-9H2,(H,24,25)/t11-,12-,17+,18+,19+/m0/s1
InChIKeyJYTFDKSVRVWORY-OHUKFJGISA-N
MW353.85 g/mol
LogP5.33
Rot. Bonds2

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

(1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 124832275) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-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-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID124832275
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name(1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C21H20ClNO2/c22-14-4-1-3-13(10-14)19-18-12-8-7-11(9-12)17(18)15-5-2-6-16(21(24)25)20(15)23-19/h1-6,10-12,17-19,23H,7-9H2,(H,24,25)/t11-,12-,17+,18+,19+/m0/s1
InChIKeyJYTFDKSVRVWORY-OHUKFJGISA-N
XLogP5.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 124832275) is (1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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](c1cccc(Cl)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21.
What is the InChIKey of (1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is JYTFDKSVRVWORY-OHUKFJGISA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-14-4-1-3-13(10-14)19-18-12-8-7-11(9-12)17(18)15-5-2-6-16(21(24)25)20(15)23-19/h1-6,10-12,17-19,23H,7-9H2,(H,24,25)/t11-,12-,17+,18+,19+/m0/s1.
What are the key properties of (1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 353.85 g/mol, XLogP of 5.33, 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-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 124832275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).