[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C22H22FN3O4 — CID 139377327

IUPAC[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)NCO3)c(F)c1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H22FN3O4/c23-17-11-15(1-3-16(17)14-2-4-19-18(12-14)24-13-30-19)20(27)25-7-9-26(10-8-25)21(28)22(29)5-6-22/h1-4,11-12,24,29H,5-10,13H2
InChIKeyWPYIORXDXKRKSB-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.06
Rot. Bonds3

About [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 139377327) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID139377327
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)NCO3)c(F)c1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H22FN3O4/c23-17-11-15(1-3-16(17)14-2-4-19-18(12-14)24-13-30-19)20(27)25-7-9-26(10-8-25)21(28)22(29)5-6-22/h1-4,11-12,24,29H,5-10,13H2
InChIKeyWPYIORXDXKRKSB-UHFFFAOYSA-N
XLogP2.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 139377327) is [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2ccc3c(c2)NCO3)c(F)c1)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is WPYIORXDXKRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-17-11-15(1-3-16(17)14-2-4-19-18(12-14)24-13-30-19)20(27)25-7-9-26(10-8-25)21(28)22(29)5-6-22/h1-4,11-12,24,29H,5-10,13H2.
What are the key properties of [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 411.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 139377327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).