4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

C23H18ClN3O2 — CID 175995830

IUPAC4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2OCCN3C(=O)CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18ClN3O2/c24-19-3-1-2-16(12-19)6-9-22(28)27-10-11-29-23-20(14-26-15-21(23)27)18-7-4-17(13-25)5-8-18/h1-5,7-8,12,14-15H,6,9-11H2
InChIKeyFVRWXOBWVOXKBT-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.63
Rot. Bonds4

About 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (PubChem CID 175995830) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
PubChem CID175995830
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2OCCN3C(=O)CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18ClN3O2/c24-19-3-1-2-16(12-19)6-9-22(28)27-10-11-29-23-20(14-26-15-21(23)27)18-7-4-17(13-25)5-8-18/h1-5,7-8,12,14-15H,6,9-11H2
InChIKeyFVRWXOBWVOXKBT-UHFFFAOYSA-N
XLogP4.63
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(3-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995818
4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995863
4-[4-(2-fluorobenzoyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996137
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
2-(3-chlorophenyl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone
CID 166227093
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 18367176
5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile
CID 51100192
4-[1-[2-(4-fluorophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996067
3-(3-chlorophenyl)-1-imidazol-1-ylpropan-1-one
CID 82116505
4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
6-chloro-4-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 19780175

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (CID 175995830) is 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2OCCN3C(=O)CCc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The InChIKey is FVRWXOBWVOXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c24-19-3-1-2-16(12-19)6-9-22(28)27-10-11-29-23-20(14-26-15-21(23)27)18-7-4-17(13-25)5-8-18/h1-5,7-8,12,14-15H,6,9-11H2.
What are the key properties of 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile has a molecular weight of 403.87 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is sourced from PubChem (CID 175995830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).