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

C20H17Cl4N — CID 46177886

IUPAC(1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESClc1cc(Cl)c2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C20H17Cl4N/c21-12-7-13-17-9-1-2-10(5-9)18(17)19(25-20(13)16(24)8-12)11-3-4-14(22)15(23)6-11/h3-4,6-10,17-19,25H,1-2,5H2/t9-,10+,17-,18-,19-/m1/s1
InChIKeyHJCZNTYGBHDNTL-JKYZOAGZSA-N
MW413.18 g/mol
LogP7.60
Rot. Bonds1

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

(1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (PubChem CID 46177886) has the molecular formula C20H17Cl4N and a molecular weight of 413.18 g/mol. Its IUPAC name is (1R,2S,10S,11R,12S)-5,7-dichloro-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,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
PubChem CID46177886
Molecular FormulaC20H17Cl4N
Molecular Weight413.18 g/mol
Exact Mass411.01
IUPAC Name(1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESClc1cc(Cl)c2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C20H17Cl4N/c21-12-7-13-17-9-1-2-10(5-9)18(17)19(25-20(13)16(24)8-12)11-3-4-14(22)15(23)6-11/h3-4,6-10,17-19,25H,1-2,5H2/t9-,10+,17-,18-,19-/m1/s1
InChIKeyHJCZNTYGBHDNTL-JKYZOAGZSA-N
XLogP7.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.18
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2S,10S,11R,12S)-5,7-dichloro-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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11R,12S)-5,7-dichloro-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,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (CID 46177886) is (1R,2S,10S,11R,12S)-5,7-dichloro-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,10S,11R,12S)-5,7-dichloro-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,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is Clc1cc(Cl)c2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of (1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The InChIKey is HJCZNTYGBHDNTL-JKYZOAGZSA-N. The full InChI is InChI=1S/C20H17Cl4N/c21-12-7-13-17-9-1-2-10(5-9)18(17)19(25-20(13)16(24)8-12)11-3-4-14(22)15(23)6-11/h3-4,6-10,17-19,25H,1-2,5H2/t9-,10+,17-,18-,19-/m1/s1.
What are the key properties of (1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
(1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene has a molecular weight of 413.18 g/mol, XLogP of 7.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is sourced from PubChem (CID 46177886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).