[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone

C21H23FN2O2 — CID 124801518

IUPAC[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C32CC2)CC1
InChIInChI=1S/C21H23FN2O2/c22-16-3-1-2-14(12-16)19(25)23-8-10-24(11-9-23)20(26)17-13-15-4-5-18(17)21(15)6-7-21/h1-5,12,15,17-18H,6-11,13H2/t15-,17-,18-/m1/s1
InChIKeySGFUJWLAWWARHK-KBAYOESNSA-N
MW354.43 g/mol
LogP2.71
Rot. Bonds2

About [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone

[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone (PubChem CID 124801518) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
PubChem CID124801518
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C32CC2)CC1
InChIInChI=1S/C21H23FN2O2/c22-16-3-1-2-14(12-16)19(25)23-8-10-24(11-9-23)20(26)17-13-15-4-5-18(17)21(15)6-7-21/h1-5,12,15,17-18H,6-11,13H2/t15-,17-,18-/m1/s1
InChIKeySGFUJWLAWWARHK-KBAYOESNSA-N
XLogP2.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone with MolForge

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119710568
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone;hydrochloride
CID 119710223
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone
CID 97396892
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(3-fluorobenzoyl)piperidin-4-yl]methanone
CID 113005055
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083234
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110365289

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?
The IUPAC name of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone (CID 124801518) is [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone.
What is the SMILES notation for [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?
The canonical SMILES for [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone is O=C(c1cccc(F)c1)N1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C32CC2)CC1.
What is the InChIKey of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?
The InChIKey is SGFUJWLAWWARHK-KBAYOESNSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-16-3-1-2-14(12-16)19(25)23-8-10-24(11-9-23)20(26)17-13-15-4-5-18(17)21(15)6-7-21/h1-5,12,15,17-18H,6-11,13H2/t15-,17-,18-/m1/s1.
What are the key properties of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone has a molecular weight of 354.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone is sourced from PubChem (CID 124801518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).