[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C18H23FN2O — CID 96571910

IUPAC[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O/c19-16-7-9-17(10-8-16)20-11-4-12-21(14-13-20)18(22)15-5-2-1-3-6-15/h1-2,7-10,15H,3-6,11-14H2/t15-/m1/s1
InChIKeyIIFPQXBVZACXDI-OAHLLOKOSA-N
MW302.39 g/mol
LogP3.22
Rot. Bonds2

About [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 96571910) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID96571910
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O/c19-16-7-9-17(10-8-16)20-11-4-12-21(14-13-20)18(22)15-5-2-1-3-6-15/h1-2,7-10,15H,3-6,11-14H2/t15-/m1/s1
InChIKeyIIFPQXBVZACXDI-OAHLLOKOSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.22
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

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491
cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850162
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 134059602
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 99882951
(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 31789000
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4739648

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 96571910) is [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C([C@@H]1CC=CCC1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IIFPQXBVZACXDI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23FN2O/c19-16-7-9-17(10-8-16)20-11-4-12-21(14-13-20)18(22)15-5-2-1-3-6-15/h1-2,7-10,15H,3-6,11-14H2/t15-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 302.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 96571910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).