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

C20H17Cl4N — CID 135070121

IUPAC(1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene
SMILESClc1ccc(C2Nc3c(Cl)ccc(Cl)c3[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)cc1Cl
InChIInChI=1S/C20H17Cl4N/c21-12-4-3-11(8-15(12)24)19-17-10-2-1-9(7-10)16(17)18-13(22)5-6-14(23)20(18)25-19/h3-6,8-10,16-17,19,25H,1-2,7H2/t9-,10+,16+,17-,19?/m1/s1
InChIKeyZRGCNAKVEMIRKU-XAKVPDJQSA-N
MW413.18 g/mol
LogP7.60
Rot. Bonds1

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

(1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene (PubChem CID 135070121) has the molecular formula C20H17Cl4N and a molecular weight of 413.18 g/mol. Its IUPAC name is (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene.

Molecular Properties

Compound Name(1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene
PubChem CID135070121
Molecular FormulaC20H17Cl4N
Molecular Weight413.18 g/mol
Exact Mass411.01
IUPAC Name(1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene
SMILESClc1ccc(C2Nc3c(Cl)ccc(Cl)c3[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)cc1Cl
InChIInChI=1S/C20H17Cl4N/c21-12-4-3-11(8-15(12)24)19-17-10-2-1-9(7-10)16(17)18-13(22)5-6-14(23)20(18)25-19/h3-6,8-10,16-17,19,25H,1-2,7H2/t9-,10+,16+,17-,19?/m1/s1
InChIKeyZRGCNAKVEMIRKU-XAKVPDJQSA-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,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene?
The IUPAC name of (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene (CID 135070121) is (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene.
What is the SMILES notation for (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene?
The canonical SMILES for (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene is Clc1ccc(C2Nc3c(Cl)ccc(Cl)c3[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)cc1Cl.
What is the InChIKey of (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene?
The InChIKey is ZRGCNAKVEMIRKU-XAKVPDJQSA-N. The full InChI is InChI=1S/C20H17Cl4N/c21-12-4-3-11(8-15(12)24)19-17-10-2-1-9(7-10)16(17)18-13(22)5-6-14(23)20(18)25-19/h3-6,8-10,16-17,19,25H,1-2,7H2/t9-,10+,16+,17-,19?/m1/s1.
What are the key properties of (1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene?
(1R,2S,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-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,11R,12S)-4,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-triene is sourced from PubChem (CID 135070121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).