2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile

C19H18Cl2N2O4 — CID 59635839

IUPAC2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile
SMILESC[C@]12O[C@@]3(CCCOC4C3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)C[C@H]2O
InChIInChI=1S/C19H18Cl2N2O4/c1-18-13(24)7-19(27-18)3-2-4-26-17-15(19)14(18)16(25)23(17)9-5-11(20)10(8-22)12(21)6-9/h5-6,13-15,17,24H,2-4,7H2,1H3/t13-,14-,15?,17?,18-,19+/m1/s1
InChIKeyLNCWTUPCFREOHY-PGADMOBRSA-N
MW409.27 g/mol
LogP2.87
Rot. Bonds1

About 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile

2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile (PubChem CID 59635839) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile.

Molecular Properties

Compound Name2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile
PubChem CID59635839
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile
SMILESC[C@]12O[C@@]3(CCCOC4C3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)C[C@H]2O
InChIInChI=1S/C19H18Cl2N2O4/c1-18-13(24)7-19(27-18)3-2-4-26-17-15(19)14(18)16(25)23(17)9-5-11(20)10(8-22)12(21)6-9/h5-6,13-15,17,24H,2-4,7H2,1H3/t13-,14-,15?,17?,18-,19+/m1/s1
InChIKeyLNCWTUPCFREOHY-PGADMOBRSA-N
XLogP2.87
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile?
The IUPAC name of 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile (CID 59635839) is 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile.
What is the SMILES notation for 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile?
The canonical SMILES for 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile is C[C@]12O[C@@]3(CCCOC4C3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)C[C@H]2O.
What is the InChIKey of 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile?
The InChIKey is LNCWTUPCFREOHY-PGADMOBRSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c1-18-13(24)7-19(27-18)3-2-4-26-17-15(19)14(18)16(25)23(17)9-5-11(20)10(8-22)12(21)6-9/h5-6,13-15,17,24H,2-4,7H2,1H3/t13-,14-,15?,17?,18-,19+/m1/s1.
What are the key properties of 2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile?
2,6-dichloro-4-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile has a molecular weight of 409.27 g/mol, XLogP of 2.87, 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-[(1S,3R,4S,5S,8S)-3-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]benzonitrile is sourced from PubChem (CID 59635839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).