1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

C20H28N2O2 — CID 42501749

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C[C@H]2CC=CCC2)CCN1CCOc1ccccc1
InChIInChI=1S/C20H28N2O2/c23-20-11-12-21(17-18-7-3-1-4-8-18)13-14-22(20)15-16-24-19-9-5-2-6-10-19/h1-3,5-6,9-10,18H,4,7-8,11-17H2/t18-/m0/s1
InChIKeyMIEQWOQBFKOGGH-SFHVURJKSA-N
MW328.46 g/mol
LogP2.96
Rot. Bonds6

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one (PubChem CID 42501749) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
PubChem CID42501749
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C[C@H]2CC=CCC2)CCN1CCOc1ccccc1
InChIInChI=1S/C20H28N2O2/c23-20-11-12-21(17-18-7-3-1-4-8-18)13-14-22(20)15-16-24-19-9-5-2-6-10-19/h1-3,5-6,9-10,18H,4,7-8,11-17H2/t18-/m0/s1
InChIKeyMIEQWOQBFKOGGH-SFHVURJKSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037
[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
CID 42511894
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
9-[[(1R)-cyclohex-3-en-1-yl]methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97126724
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42440062
4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
CID 24733010
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
N-(cyclohex-3-en-1-ylmethyl)-2-phenoxyethanamine
CID 55021286
1-(cyclohexylmethyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
CID 26316520

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one (CID 42501749) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one is O=C1CCN(C[C@H]2CC=CCC2)CCN1CCOc1ccccc1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?
The InChIKey is MIEQWOQBFKOGGH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-20-11-12-21(17-18-7-3-1-4-8-18)13-14-22(20)15-16-24-19-9-5-2-6-10-19/h1-3,5-6,9-10,18H,4,7-8,11-17H2/t18-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one has a molecular weight of 328.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 42501749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).