[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone

C19H23FN2O — CID 98194660

IUPAC[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H23FN2O/c20-18-5-3-15(4-6-18)19(23)22-9-7-21(8-10-22)13-17-12-14-1-2-16(17)11-14/h1-6,14,16-17H,7-13H2/t14-,16-,17+/m0/s1
InChIKeyCUXKGUCXKYQWSO-BHYGNILZSA-N
MW314.40 g/mol
LogP2.80
Rot. Bonds3

About [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone

[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 98194660) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID98194660
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H23FN2O/c20-18-5-3-15(4-6-18)19(23)22-9-7-21(8-10-22)13-17-12-14-1-2-16(17)11-14/h1-6,14,16-17H,7-13H2/t14-,16-,17+/m0/s1
InChIKeyCUXKGUCXKYQWSO-BHYGNILZSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.80
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-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 139403659
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 139403658
[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389439
(2R)-1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 129320824
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126774093
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 787049
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
2-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]ethanol
CID 11871342
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidine-4-carboxamide
CID 98109364

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone (CID 98194660) is [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is CUXKGUCXKYQWSO-BHYGNILZSA-N. The full InChI is InChI=1S/C19H23FN2O/c20-18-5-3-15(4-6-18)19(23)22-9-7-21(8-10-22)13-17-12-14-1-2-16(17)11-14/h1-6,14,16-17H,7-13H2/t14-,16-,17+/m0/s1.
What are the key properties of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 314.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 98194660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).