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

C20H18Cl3N — CID 135070952

IUPAC(1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESClc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1C(c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C20H18Cl3N/c21-13-4-6-17-14(9-13)18-10-1-2-11(7-10)19(18)20(24-17)12-3-5-15(22)16(23)8-12/h3-6,8-11,18-20,24H,1-2,7H2/t10-,11+,18-,19-,20?/m1/s1
InChIKeyZBQNFNJCCALSGQ-WHWZUHMGSA-N
MW378.73 g/mol
LogP6.94
Rot. Bonds1

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

(1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (PubChem CID 135070952) has the molecular formula C20H18Cl3N and a molecular weight of 378.73 g/mol. Its IUPAC name is (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.

Molecular Properties

Compound Name(1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
PubChem CID135070952
Molecular FormulaC20H18Cl3N
Molecular Weight378.73 g/mol
Exact Mass377.05
IUPAC Name(1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESClc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1C(c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C20H18Cl3N/c21-13-4-6-17-14(9-13)18-10-1-2-11(7-10)19(18)20(24-17)12-3-5-15(22)16(23)8-12/h3-6,8-11,18-20,24H,1-2,7H2/t10-,11+,18-,19-,20?/m1/s1
InChIKeyZBQNFNJCCALSGQ-WHWZUHMGSA-N
XLogP6.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.73
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene with MolForge

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Related Compounds

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CID 3118753
CID 17238528
CID 17238528
CID 134982568
CID 134982568
CID 134983208
CID 134983208
CID 135070121
CID 135070121
CID 135070758
CID 135070758
CID 135070951
CID 135070951
CID 135071050
CID 135071050

Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The IUPAC name of (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (CID 135070952) is (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.
What is the SMILES notation for (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The canonical SMILES for (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is Clc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1C(c1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The InChIKey is ZBQNFNJCCALSGQ-WHWZUHMGSA-N. The full InChI is InChI=1S/C20H18Cl3N/c21-13-4-6-17-14(9-13)18-10-1-2-11(7-10)19(18)20(24-17)12-3-5-15(22)16(23)8-12/h3-6,8-11,18-20,24H,1-2,7H2/t10-,11+,18-,19-,20?/m1/s1.
What are the key properties of (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
(1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene has a molecular weight of 378.73 g/mol, XLogP of 6.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R,12S)-5-chloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is sourced from PubChem (CID 135070952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).