cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

C19H23FN2O2 — CID 78850162

IUPACcyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2CC=CCC2)CC1
InChIInChI=1S/C19H23FN2O2/c20-17-10-5-4-9-16(17)19(24)22-12-6-11-21(13-14-22)18(23)15-7-2-1-3-8-15/h1-2,4-5,9-10,15H,3,6-8,11-14H2
InChIKeyULAQQOCADSMFAO-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.86
Rot. Bonds2

About cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78850162) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID78850162
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Namecyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2CC=CCC2)CC1
InChIInChI=1S/C19H23FN2O2/c20-17-10-5-4-9-16(17)19(24)22-12-6-11-21(13-14-22)18(23)15-7-2-1-3-8-15/h1-2,4-5,9-10,15H,3,6-8,11-14H2
InChIKeyULAQQOCADSMFAO-UHFFFAOYSA-N
XLogP2.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.86
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

cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
[(1S)-cyclohex-3-en-1-yl]-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 94096909
1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 78850383
2-cyclopentyloxy-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78898693
1-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 33464627
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 96571910
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 142266464
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4741651
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
[1-(2-fluorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3820047

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 78850162) is cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1F)N1CCCN(C(=O)C2CC=CCC2)CC1.
What is the InChIKey of cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ULAQQOCADSMFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2/c20-17-10-5-4-9-16(17)19(24)22-12-6-11-21(13-14-22)18(23)15-7-2-1-3-8-15/h1-2,4-5,9-10,15H,3,6-8,11-14H2.
What are the key properties of cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 330.40 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78850162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).