(3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone

C21H16Cl2N2O2 — CID 67178706

IUPAC(3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCOc2nccc(-c3ccccc3)c2C1
InChIInChI=1S/C21H16Cl2N2O2/c22-16-10-15(11-17(23)12-16)21(26)25-8-9-27-20-19(13-25)18(6-7-24-20)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2
InChIKeyRPEROYMLOALWNY-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.09
Rot. Bonds2

About (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone

(3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone (PubChem CID 67178706) has the molecular formula C21H16Cl2N2O2 and a molecular weight of 399.28 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
PubChem CID67178706
Molecular FormulaC21H16Cl2N2O2
Molecular Weight399.28 g/mol
Exact Mass398.06
IUPAC Name(3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCOc2nccc(-c3ccccc3)c2C1
InChIInChI=1S/C21H16Cl2N2O2/c22-16-10-15(11-17(23)12-16)21(26)25-8-9-27-20-19(13-25)18(6-7-24-20)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2
InChIKeyRPEROYMLOALWNY-UHFFFAOYSA-N
XLogP5.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The IUPAC name of (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone (CID 67178706) is (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The canonical SMILES for (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CCOc2nccc(-c3ccccc3)c2C1.
What is the InChIKey of (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
The InChIKey is RPEROYMLOALWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2/c22-16-10-15(11-17(23)12-16)21(26)25-8-9-27-20-19(13-25)18(6-7-24-20)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2.
What are the key properties of (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone?
(3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone has a molecular weight of 399.28 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone is sourced from PubChem (CID 67178706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).