[2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone

C21H25FN2O3 — CID 167853925

IUPAC[2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)COC2)N1CCN(C(=O)C2(F)CC2)CC1CC1CC1
InChIInChI=1S/C21H25FN2O3/c22-21(5-6-21)20(26)23-7-8-24(18(11-23)9-14-1-2-14)19(25)15-3-4-16-12-27-13-17(16)10-15/h3-4,10,14,18H,1-2,5-9,11-13H2
InChIKeyZVODHKADLOVDNE-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.67
Rot. Bonds4

About [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone

[2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone (PubChem CID 167853925) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
PubChem CID167853925
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name[2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)COC2)N1CCN(C(=O)C2(F)CC2)CC1CC1CC1
InChIInChI=1S/C21H25FN2O3/c22-21(5-6-21)20(26)23-7-8-24(18(11-23)9-14-1-2-14)19(25)15-3-4-16-12-27-13-17(16)10-15/h3-4,10,14,18H,1-2,5-9,11-13H2
InChIKeyZVODHKADLOVDNE-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dihydro-2-benzofuran-5-yl-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 55229921
[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 63744725
1,3-dihydro-2-benzofuran-5-yl-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546805
[4-(aminomethyl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119423730
1,3-dihydro-2-benzofuran-5-yl-(4-hydroxypiperidin-1-yl)methanone
CID 62112159
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119624400
1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500781
2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid
CID 63733269
1,3-dihydro-2-benzofuran-5-yl-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579585
(3aS,7aS)-2-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
1,3-dihydro-2-benzofuran-5-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397791
1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 167912571

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The IUPAC name of [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone (CID 167853925) is [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone.
What is the SMILES notation for [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The canonical SMILES for [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone is O=C(c1ccc2c(c1)COC2)N1CCN(C(=O)C2(F)CC2)CC1CC1CC1.
What is the InChIKey of [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The InChIKey is ZVODHKADLOVDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-21(5-6-21)20(26)23-7-8-24(18(11-23)9-14-1-2-14)19(25)15-3-4-16-12-27-13-17(16)10-15/h3-4,10,14,18H,1-2,5-9,11-13H2.
What are the key properties of [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
[2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone has a molecular weight of 372.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone is sourced from PubChem (CID 167853925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).