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

C21H20ClNO2 — CID 100805655

IUPAC(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1Cl)N2
InChIInChI=1S/C21H20ClNO2/c22-16-4-2-1-3-14(16)20-19-12-6-5-11(9-12)18(19)15-10-13(21(24)25)7-8-17(15)23-20/h1-4,7-8,10-12,18-20,23H,5-6,9H2,(H,24,25)/t11-,12+,18+,19+,20-/m1/s1
InChIKeyMSLRJSCPYNQFKI-NQJLJZTISA-N
MW353.85 g/mol
LogP5.33
Rot. Bonds2

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

(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (PubChem CID 100805655) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
PubChem CID100805655
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1Cl)N2
InChIInChI=1S/C21H20ClNO2/c22-16-4-2-1-3-14(16)20-19-12-6-5-11(9-12)18(19)15-10-13(21(24)25)7-8-17(15)23-20/h1-4,7-8,10-12,18-20,23H,5-6,9H2,(H,24,25)/t11-,12+,18+,19+,20-/m1/s1
InChIKeyMSLRJSCPYNQFKI-NQJLJZTISA-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 (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid with MolForge

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Related Compounds

(1S,2R,10S,11R,12S)-10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780677
10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 44754724
(1S,2R,10S,11S,12S)-10-[2-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126008772
(1S,2R,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776218
(1S,2R,10R,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776220
(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
(1S,2S,10S,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900725
(1S,2S,10R,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900726
(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126002378
(1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126179209
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
(1S,2R,10R,11S,12S)-N-(2,3-dichlorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126273311

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The IUPAC name of (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (CID 100805655) is (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.
What is the SMILES notation for (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The canonical SMILES for (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1Cl)N2.
What is the InChIKey of (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The InChIKey is MSLRJSCPYNQFKI-NQJLJZTISA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-16-4-2-1-3-14(16)20-19-12-6-5-11(9-12)18(19)15-10-13(21(24)25)7-8-17(15)23-20/h1-4,7-8,10-12,18-20,23H,5-6,9H2,(H,24,25)/t11-,12+,18+,19+,20-/m1/s1.
What are the key properties of (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-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 (1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is sourced from PubChem (CID 100805655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).