2-chloro-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

C19H19ClN2O4 — CID 59635871

IUPAC2-chloro-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)N4c1ccc(C#N)c(Cl)c1)C[C@H]2O
InChIInChI=1S/C19H19ClN2O4/c1-18-13(23)8-19(26-18)5-2-6-25-17-15(19)14(18)16(24)22(17)11-4-3-10(9-21)12(20)7-11/h3-4,7,13-15,17,23H,2,5-6,8H2,1H3/t13-,14-,15?,17?,18-,19+/m1/s1
InChIKeyXDFMXAHIARXHQU-PGADMOBRSA-N
MW374.82 g/mol
LogP2.22
Rot. Bonds1

About 2-chloro-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-chloro-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 59635871) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-chloro-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-chloro-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 CID59635871
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name2-chloro-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)N4c1ccc(C#N)c(Cl)c1)C[C@H]2O
InChIInChI=1S/C19H19ClN2O4/c1-18-13(23)8-19(26-18)5-2-6-25-17-15(19)14(18)16(24)22(17)11-4-3-10(9-21)12(20)7-11/h3-4,7,13-15,17,23H,2,5-6,8H2,1H3/t13-,14-,15?,17?,18-,19+/m1/s1
InChIKeyXDFMXAHIARXHQU-PGADMOBRSA-N
XLogP2.22
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-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-chloro-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 59635871) is 2-chloro-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-chloro-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-chloro-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)N4c1ccc(C#N)c(Cl)c1)C[C@H]2O.
What is the InChIKey of 2-chloro-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 XDFMXAHIARXHQU-PGADMOBRSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-18-13(23)8-19(26-18)5-2-6-25-17-15(19)14(18)16(24)22(17)11-4-3-10(9-21)12(20)7-11/h3-4,7,13-15,17,23H,2,5-6,8H2,1H3/t13-,14-,15?,17?,18-,19+/m1/s1.
What are the key properties of 2-chloro-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-chloro-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 374.82 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 59635871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).