1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

C19H23FN2O2 — CID 42371584

IUPAC1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)[C@H]2CC=CCC2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C19H23FN2O2/c20-17-8-4-5-15(13-17)14-22-12-11-21(10-9-18(22)23)19(24)16-6-2-1-3-7-16/h1-2,4-5,8,13,16H,3,6-7,9-12,14H2/t16-/m0/s1
InChIKeySJDHDZRBLQOIJY-INIZCTEOSA-N
MW330.40 g/mol
LogP2.74
Rot. Bonds3

About 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one (PubChem CID 42371584) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
PubChem CID42371584
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)[C@H]2CC=CCC2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C19H23FN2O2/c20-17-8-4-5-15(13-17)14-22-12-11-21(10-9-18(22)23)19(24)16-6-2-1-3-7-16/h1-2,4-5,8,13,16H,3,6-7,9-12,14H2/t16-/m0/s1
InChIKeySJDHDZRBLQOIJY-INIZCTEOSA-N
XLogP2.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 26358500
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
1-[2-(3-fluorophenyl)ethyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 24790741
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one
CID 51903737
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
1-(cyclohex-3-en-1-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879924
[(1R)-cyclohex-3-en-1-yl]-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 40818302
4-[2-(cyclopropylmethylamino)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 119803556

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one (CID 42371584) is 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)[C@H]2CC=CCC2)CCN1Cc1cccc(F)c1.
What is the InChIKey of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is SJDHDZRBLQOIJY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23FN2O2/c20-17-8-4-5-15(13-17)14-22-12-11-21(10-9-18(22)23)19(24)16-6-2-1-3-7-16/h1-2,4-5,8,13,16H,3,6-7,9-12,14H2/t16-/m0/s1.
What are the key properties of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one?
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 330.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42371584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).