4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile

C24H19Cl2N3O4 — CID 118585843

IUPAC4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile
SMILESC[C@@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@]2(C(=O)N1CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C24H19Cl2N3O4/c1-23-19(20(30)29(21(23)31)18-11-16(25)10-17(26)12-18)24(23,15-4-2-14(13-27)3-5-15)22(32)28-6-8-33-9-7-28/h2-5,10-12,19H,6-9H2,1H3/t19-,23-,24-/m0/s1
InChIKeyMDAZIXCWHUUYFB-IGKWTDBASA-N
MW484.34 g/mol
LogP3.17
Rot. Bonds3

About 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile

4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile (PubChem CID 118585843) has the molecular formula C24H19Cl2N3O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile
PubChem CID118585843
Molecular FormulaC24H19Cl2N3O4
Molecular Weight484.34 g/mol
Exact Mass483.08
IUPAC Name4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile
SMILESC[C@@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@]2(C(=O)N1CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C24H19Cl2N3O4/c1-23-19(20(30)29(21(23)31)18-11-16(25)10-17(26)12-18)24(23,15-4-2-14(13-27)3-5-15)22(32)28-6-8-33-9-7-28/h2-5,10-12,19H,6-9H2,1H3/t19-,23-,24-/m0/s1
InChIKeyMDAZIXCWHUUYFB-IGKWTDBASA-N
XLogP3.17
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
The IUPAC name of 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile (CID 118585843) is 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
The canonical SMILES for 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile is C[C@@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@]2(C(=O)N1CCOCC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
The InChIKey is MDAZIXCWHUUYFB-IGKWTDBASA-N. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-23-19(20(30)29(21(23)31)18-11-16(25)10-17(26)12-18)24(23,15-4-2-14(13-27)3-5-15)22(32)28-6-8-33-9-7-28/h2-5,10-12,19H,6-9H2,1H3/t19-,23-,24-/m0/s1.
What are the key properties of 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile has a molecular weight of 484.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile is sourced from PubChem (CID 118585843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).