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

C21H19Cl2NO2 — CID 124780843

IUPAC4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C21H19Cl2NO2/c22-14-7-8-15(23)20-18(14)16-12-5-6-13(9-12)17(16)19(24-20)10-1-3-11(4-2-10)21(25)26/h1-4,7-8,12-13,16-17,19,24H,5-6,9H2,(H,25,26)/t12-,13-,16+,17-,19-/m0/s1
InChIKeyUOHIKNRAZNIBCG-HUKLNQKOSA-N
MW388.29 g/mol
LogP5.99
Rot. Bonds2

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

4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid (PubChem CID 124780843) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
PubChem CID124780843
Molecular FormulaC21H19Cl2NO2
Molecular Weight388.29 g/mol
Exact Mass387.08
IUPAC Name4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C21H19Cl2NO2/c22-14-7-8-15(23)20-18(14)16-12-5-6-13(9-12)17(16)19(24-20)10-1-3-11(4-2-10)21(25)26/h1-4,7-8,12-13,16-17,19,24H,5-6,9H2,(H,25,26)/t12-,13-,16+,17-,19-/m0/s1
InChIKeyUOHIKNRAZNIBCG-HUKLNQKOSA-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 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1S,2S,10R,11R,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate
CID 124791061
4-[(1S,2R,10S,11S,12S)-4,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 124809991
4-[(1S,2R,10S,11R,12S)-5-chloro-7-methyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124799968
4-[(1S,2S,10R,11R,12S)-7-fluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780427
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
4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid
CID 124780715
4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 124813228
4-[(1S,2R,10R,11S,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780859
4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 98044163
4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780387
(1S,2R,10S,11S,12S)-10-(4-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780917
4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11881397

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The IUPAC name of 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid (CID 124780843) is 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1.
What is the InChIKey of 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The InChIKey is UOHIKNRAZNIBCG-HUKLNQKOSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c22-14-7-8-15(23)20-18(14)16-12-5-6-13(9-12)17(16)19(24-20)10-1-3-11(4-2-10)21(25)26/h1-4,7-8,12-13,16-17,19,24H,5-6,9H2,(H,25,26)/t12-,13-,16+,17-,19-/m0/s1.
What are the key properties of 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic 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 4-[(1S,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid is sourced from PubChem (CID 124780843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).