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

C22H22ClNO2 — CID 124799968

IUPAC4-[(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
SMILESCc1cc(Cl)cc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C22H22ClNO2/c1-11-8-16(23)10-17-18-14-6-7-15(9-14)19(18)21(24-20(11)17)12-2-4-13(5-3-12)22(25)26/h2-5,8,10,14-15,18-19,21,24H,6-7,9H2,1H3,(H,25,26)/t14-,15-,18-,19+,21+/m0/s1
InChIKeyQZFAQZJNUOXQME-OSEOCOMQSA-N
MW367.88 g/mol
LogP5.64
Rot. Bonds2

About 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

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 (PubChem CID 124799968) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID124799968
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name4-[(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
SMILESCc1cc(Cl)cc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C22H22ClNO2/c1-11-8-16(23)10-17-18-14-6-7-15(9-14)19(18)21(24-20(11)17)12-2-4-13(5-3-12)22(25)26/h2-5,8,10,14-15,18-19,21,24H,6-7,9H2,1H3,(H,25,26)/t14-,15-,18-,19+,21+/m0/s1
InChIKeyQZFAQZJNUOXQME-OSEOCOMQSA-N
XLogP5.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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,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
methyl 4-[(1S,2R,10R,11R,12S)-5,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 124789751
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,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
(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-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124828675
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
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,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,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 98044163
methyl 4-[(1S,2S,10R,11R,12S)-7-methyl-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 124827975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)cc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is QZFAQZJNUOXQME-OSEOCOMQSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-11-8-16(23)10-17-18-14-6-7-15(9-14)19(18)21(24-20(11)17)12-2-4-13(5-3-12)22(25)26/h2-5,8,10,14-15,18-19,21,24H,6-7,9H2,1H3,(H,25,26)/t14-,15-,18-,19+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 367.88 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124799968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).