2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile

C18H16Cl2N2O4 — CID 59635879

IUPAC2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2
InChIInChI=1S/C18H16Cl2N2O4/c1-17-6-12(23)18(26-17)2-3-25-16-14(18)13(17)15(24)22(16)8-4-10(19)9(7-21)11(20)5-8/h4-5,12-14,16,23H,2-3,6H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1
InChIKeyMWJXHDFUYORTKI-LAEBKXJHSA-N
MW395.24 g/mol
LogP2.48
Rot. Bonds1

About 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile

2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (PubChem CID 59635879) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile.

Molecular Properties

Compound Name2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
PubChem CID59635879
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2
InChIInChI=1S/C18H16Cl2N2O4/c1-17-6-12(23)18(26-17)2-3-25-16-14(18)13(17)15(24)22(16)8-4-10(19)9(7-21)11(20)5-8/h4-5,12-14,16,23H,2-3,6H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1
InChIKeyMWJXHDFUYORTKI-LAEBKXJHSA-N
XLogP2.48
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The IUPAC name of 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (CID 59635879) is 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile.
What is the SMILES notation for 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The canonical SMILES for 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile is C[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2.
What is the InChIKey of 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The InChIKey is MWJXHDFUYORTKI-LAEBKXJHSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-17-6-12(23)18(26-17)2-3-25-16-14(18)13(17)15(24)22(16)8-4-10(19)9(7-21)11(20)5-8/h4-5,12-14,16,23H,2-3,6H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1.
What are the key properties of 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile has a molecular weight of 395.24 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile is sourced from PubChem (CID 59635879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).