1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone

C32H29NO4 — CID 44522130

IUPAC1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CCOc2ccc(C(O)C(c3ccccc3)c3ccccc3)cc2C1
InChIInChI=1S/C32H29NO4/c1-22(34)27-14-8-9-15-28(27)32(36)33-18-19-37-29-17-16-25(20-26(29)21-33)31(35)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,20,30-31,35H,18-19,21H2,1H3
InChIKeyXHTMTYAYMJWMKG-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.79
Rot. Bonds6

About 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone

1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (PubChem CID 44522130) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
PubChem CID44522130
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CCOc2ccc(C(O)C(c3ccccc3)c3ccccc3)cc2C1
InChIInChI=1S/C32H29NO4/c1-22(34)27-14-8-9-15-28(27)32(36)33-18-19-37-29-17-16-25(20-26(29)21-33)31(35)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,20,30-31,35H,18-19,21H2,1H3
InChIKeyXHTMTYAYMJWMKG-UHFFFAOYSA-N
XLogP5.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (CID 44522130) is 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is CC(=O)c1ccccc1C(=O)N1CCOc2ccc(C(O)C(c3ccccc3)c3ccccc3)cc2C1.
What is the InChIKey of 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The InChIKey is XHTMTYAYMJWMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-22(34)27-14-8-9-15-28(27)32(36)33-18-19-37-29-17-16-25(20-26(29)21-33)31(35)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,20,30-31,35H,18-19,21H2,1H3.
What are the key properties of 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone has a molecular weight of 491.59 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is sourced from PubChem (CID 44522130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).