1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one

C18H26N2O3 — CID 166305180

IUPAC1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one
SMILESCC1(C)OCCOC1CN1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2)16(22-10-11-23-18)13-20-9-8-19-17(21)12-15(20)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,19,21)
InChIKeyDPHQIIJKRDIXLW-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.74
Rot. Bonds3

About 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one

1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 166305180) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID166305180
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one
SMILESCC1(C)OCCOC1CN1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2)16(22-10-11-23-18)13-20-9-8-19-17(21)12-15(20)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,19,21)
InChIKeyDPHQIIJKRDIXLW-UHFFFAOYSA-N
XLogP1.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one (CID 166305180) is 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one is CC1(C)OCCOC1CN1CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is DPHQIIJKRDIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2)16(22-10-11-23-18)13-20-9-8-19-17(21)12-15(20)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,19,21).
What are the key properties of 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 318.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 166305180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).