1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one

C22H27FN2O2 — CID 45165244

IUPAC1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one
SMILESCOC1CN(Cc2ccccc2)C(=O)CN(C(C)Cc2ccccc2F)C1
InChIInChI=1S/C22H27FN2O2/c1-17(12-19-10-6-7-11-21(19)23)24-14-20(27-2)15-25(22(26)16-24)13-18-8-4-3-5-9-18/h3-11,17,20H,12-16H2,1-2H3
InChIKeyWMZPFEHSNQWPAQ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.12
Rot. Bonds6

About 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one

1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one (PubChem CID 45165244) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one
PubChem CID45165244
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one
SMILESCOC1CN(Cc2ccccc2)C(=O)CN(C(C)Cc2ccccc2F)C1
InChIInChI=1S/C22H27FN2O2/c1-17(12-19-10-6-7-11-21(19)23)24-14-20(27-2)15-25(22(26)16-24)13-18-8-4-3-5-9-18/h3-11,17,20H,12-16H2,1-2H3
InChIKeyWMZPFEHSNQWPAQ-UHFFFAOYSA-N
XLogP3.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one (CID 45165244) is 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one is COC1CN(Cc2ccccc2)C(=O)CN(C(C)Cc2ccccc2F)C1.
What is the InChIKey of 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one?
The InChIKey is WMZPFEHSNQWPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-17(12-19-10-6-7-11-21(19)23)24-14-20(27-2)15-25(22(26)16-24)13-18-8-4-3-5-9-18/h3-11,17,20H,12-16H2,1-2H3.
What are the key properties of 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one?
1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one has a molecular weight of 370.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one is sourced from PubChem (CID 45165244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).