1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

C20H28N2O2 — CID 26337037

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CCC2=O)cc1
InChIInChI=1S/C20H28N2O2/c1-24-19-9-7-18(8-10-19)16-22-14-13-21(12-11-20(22)23)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-16H2,1H3/t17-/m1/s1
InChIKeyZUGMXGQPSKOEIP-QGZVFWFLSA-N
MW328.46 g/mol
LogP3.09
Rot. Bonds5

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 26337037) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID26337037
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CCC2=O)cc1
InChIInChI=1S/C20H28N2O2/c1-24-19-9-7-18(8-10-19)16-22-14-13-21(12-11-20(22)23)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-16H2,1H3/t17-/m1/s1
InChIKeyZUGMXGQPSKOEIP-QGZVFWFLSA-N
XLogP3.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.09
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-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
CID 42501749
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 7316736
1-(cyclohex-3-en-1-ylmethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 2901953
1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26283362
3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42501725
1-[(4-methoxyphenyl)methyl]-4-[[(3S)-piperidin-3-yl]methyl]piperazin-2-one
CID 95863305
1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26360727
4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 26352505
9-[[(1R)-cyclohex-3-en-1-yl]methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97126724
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
1-[(2S)-2-cyclopentyl-2-phenylacetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26336843
9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98895455

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 26337037) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CCC2=O)cc1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is ZUGMXGQPSKOEIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-24-19-9-7-18(8-10-19)16-22-14-13-21(12-11-20(22)23)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 328.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26337037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).