[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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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).