3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one

C18H24N2O2 — CID 136545110

IUPAC3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1NCCCN(CC2CCC=CO2)C1Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c21-18-17(13-15-7-2-1-3-8-15)20(11-6-10-19-18)14-16-9-4-5-12-22-16/h1-3,5,7-8,12,16-17H,4,6,9-11,13-14H2,(H,19,21)
InChIKeyQIGXQISMUBCCLC-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.11
Rot. Bonds4

About 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one

3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 136545110) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID136545110
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1NCCCN(CC2CCC=CO2)C1Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c21-18-17(13-15-7-2-1-3-8-15)20(11-6-10-19-18)14-16-9-4-5-12-22-16/h1-3,5,7-8,12,16-17H,4,6,9-11,13-14H2,(H,19,21)
InChIKeyQIGXQISMUBCCLC-UHFFFAOYSA-N
XLogP2.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122021973
(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one
CID 77091485
(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 125144222
(3S)-3-benzyl-4-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperazin-2-one
CID 77093362
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764
3-benzyl-1,4-diazepan-2-one
CID 78068532
(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051
(2S)-2-benzyl-N-[(3R)-2-oxoazepan-3-yl]morpholine-4-carboxamide
CID 124616348
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one
CID 138004597
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one (CID 136545110) is 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one is O=C1NCCCN(CC2CCC=CO2)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is QIGXQISMUBCCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-18-17(13-15-7-2-1-3-8-15)20(11-6-10-19-18)14-16-9-4-5-12-22-16/h1-3,5,7-8,12,16-17H,4,6,9-11,13-14H2,(H,19,21).
What are the key properties of 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one?
3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 300.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 136545110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).