1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one

C19H20ClNO3S — CID 56740883

IUPAC1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H20ClNO3S/c1-25-8-5-18(23)21-6-7-24-19-15(12-21)9-14(11-17(19)22)13-3-2-4-16(20)10-13/h2-4,9-11,22H,5-8,12H2,1H3
InChIKeyFARLUFSQTFIUPF-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.19
Rot. Bonds4

About 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one

1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one (PubChem CID 56740883) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
PubChem CID56740883
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H20ClNO3S/c1-25-8-5-18(23)21-6-7-24-19-15(12-21)9-14(11-17(19)22)13-3-2-4-16(20)10-13/h2-4,9-11,22H,5-8,12H2,1H3
InChIKeyFARLUFSQTFIUPF-UHFFFAOYSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one (CID 56740883) is 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is FARLUFSQTFIUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-25-8-5-18(23)21-6-7-24-19-15(12-21)9-14(11-17(19)22)13-3-2-4-16(20)10-13/h2-4,9-11,22H,5-8,12H2,1H3.
What are the key properties of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one?
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 377.89 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 56740883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).