(1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one

C17H14Cl3NO2 — CID 13460994

IUPAC(1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one
SMILESO=C1N2[C@H]3[C@@H](CO[C@]2(c2ccc(Cl)cc2)C1(Cl)Cl)[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C17H14Cl3NO2/c18-12-5-3-11(4-6-12)17-16(19,20)15(22)21(17)14-10-2-1-9(7-10)13(14)8-23-17/h1-6,9-10,13-14H,7-8H2/t9-,10+,13-,14+,17+/m0/s1
InChIKeyRGAAMKATBKPRIH-GVVOETNBSA-N
MW370.66 g/mol
LogP3.73
Rot. Bonds1

About (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one

(1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one (PubChem CID 13460994) has the molecular formula C17H14Cl3NO2 and a molecular weight of 370.66 g/mol. Its IUPAC name is (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one.

Molecular Properties

Compound Name(1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one
PubChem CID13460994
Molecular FormulaC17H14Cl3NO2
Molecular Weight370.66 g/mol
Exact Mass369.01
IUPAC Name(1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one
SMILESO=C1N2[C@H]3[C@@H](CO[C@]2(c2ccc(Cl)cc2)C1(Cl)Cl)[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C17H14Cl3NO2/c18-12-5-3-11(4-6-12)17-16(19,20)15(22)21(17)14-10-2-1-9(7-10)13(14)8-23-17/h1-6,9-10,13-14H,7-8H2/t9-,10+,13-,14+,17+/m0/s1
InChIKeyRGAAMKATBKPRIH-GVVOETNBSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one with MolForge

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Related Compounds

(1S,2S,5S,7S,10R,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629758
(1R,2S,5S,7S,10R,11S)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629760
(1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one
CID 638849
(1S,2R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one
CID 21572828
(1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 10495574
(1S,2S,5R,7S,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 10592490
(1S,2S,5S,7S,10S,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 10592491
(1S,2R,5R,7S,10R,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 10616381
(1S,2R,5S,7S,10R,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 10758758
(1S,2S,5R,6R,9R,10R)-5-chloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one
CID 13460987
(1S,2R,5S,6R,9S,10R)-5-chloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one
CID 13460989
(1S,2S,6R,9R,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one
CID 13460992

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one?
The IUPAC name of (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one (CID 13460994) is (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one.
What is the SMILES notation for (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one?
The canonical SMILES for (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one is O=C1N2[C@H]3[C@@H](CO[C@]2(c2ccc(Cl)cc2)C1(Cl)Cl)[C@H]1C=C[C@@H]3C1.
What is the InChIKey of (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one?
The InChIKey is RGAAMKATBKPRIH-GVVOETNBSA-N. The full InChI is InChI=1S/C17H14Cl3NO2/c18-12-5-3-11(4-6-12)17-16(19,20)15(22)21(17)14-10-2-1-9(7-10)13(14)8-23-17/h1-6,9-10,13-14H,7-8H2/t9-,10+,13-,14+,17+/m0/s1.
What are the key properties of (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one?
(1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one has a molecular weight of 370.66 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9S,10R)-5,5-dichloro-6-(4-chlorophenyl)-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridec-11-en-4-one is sourced from PubChem (CID 13460994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).