1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one

C19H20F2N2O2 — CID 56818428

IUPAC1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(CC(O)c2ccc(F)c(F)c2)CCN1
InChIInChI=1S/C19H20F2N2O2/c20-15-7-6-14(10-16(15)21)18(24)12-23-9-8-22-19(25)11-17(23)13-4-2-1-3-5-13/h1-7,10,17-18,24H,8-9,11-12H2,(H,22,25)
InChIKeyGIRHFAWEBMNQIV-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.56
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one

1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 56818428) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID56818428
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(CC(O)c2ccc(F)c(F)c2)CCN1
InChIInChI=1S/C19H20F2N2O2/c20-15-7-6-14(10-16(15)21)18(24)12-23-9-8-22-19(25)11-17(23)13-4-2-1-3-5-13/h1-7,10,17-18,24H,8-9,11-12H2,(H,22,25)
InChIKeyGIRHFAWEBMNQIV-UHFFFAOYSA-N
XLogP2.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one (CID 56818428) is 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one is O=C1CC(c2ccccc2)N(CC(O)c2ccc(F)c(F)c2)CCN1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is GIRHFAWEBMNQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c20-15-7-6-14(10-16(15)21)18(24)12-23-9-8-22-19(25)11-17(23)13-4-2-1-3-5-13/h1-7,10,17-18,24H,8-9,11-12H2,(H,22,25).
What are the key properties of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one?
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 346.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 56818428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).