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

C21H19Cl2NO2 — CID 124780356

IUPAC(1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-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(Cl)cc(Cl)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H19Cl2NO2/c22-13-7-12(8-14(23)9-13)19-18-11-5-4-10(6-11)17(18)15-2-1-3-16(21(25)26)20(15)24-19/h1-3,7-11,17-19,24H,4-6H2,(H,25,26)/t10-,11-,17-,18-,19+/m0/s1
InChIKeyINPSTTSVKOBIOZ-IDZPTIGZSA-N
MW388.29 g/mol
LogP5.99
Rot. Bonds2

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

(1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 124780356) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is (1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-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,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID124780356
Molecular FormulaC21H19Cl2NO2
Molecular Weight388.29 g/mol
Exact Mass387.08
IUPAC Name(1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-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(Cl)cc(Cl)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H19Cl2NO2/c22-13-7-12(8-14(23)9-13)19-18-11-5-4-10(6-11)17(18)15-2-1-3-16(21(25)26)20(15)24-19/h1-3,7-11,17-19,24H,4-6H2,(H,25,26)/t10-,11-,17-,18-,19+/m0/s1
InChIKeyINPSTTSVKOBIOZ-IDZPTIGZSA-N
XLogP5.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-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,11S,12S)-10-(3,5-dichlorophenyl)-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,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 124780356) is (1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-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,11S,12S)-10-(3,5-dichlorophenyl)-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,11S,12S)-10-(3,5-dichlorophenyl)-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(Cl)cc(Cl)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21.
What is the InChIKey of (1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is INPSTTSVKOBIOZ-IDZPTIGZSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c22-13-7-12(8-14(23)9-13)19-18-11-5-4-10(6-11)17(18)15-2-1-3-16(21(25)26)20(15)24-19/h1-3,7-11,17-19,24H,4-6H2,(H,25,26)/t10-,11-,17-,18-,19+/m0/s1.
What are the key properties of (1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 388.29 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 124780356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).