6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one

C25H30FN3O2 — CID 10047931

IUPAC6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one
SMILESCCC1Cc2cc3oc(=O)n(CCCN4CCN(c5ccc(F)cc5)CC4)c3cc2C1
InChIInChI=1S/C25H30FN3O2/c1-2-18-14-19-16-23-24(17-20(19)15-18)31-25(30)29(23)9-3-8-27-10-12-28(13-11-27)22-6-4-21(26)5-7-22/h4-7,16-18H,2-3,8-15H2,1H3
InChIKeyWPMTXESPFIRHEI-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.07
Rot. Bonds6

About 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one

6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one (PubChem CID 10047931) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one
PubChem CID10047931
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one
SMILESCCC1Cc2cc3oc(=O)n(CCCN4CCN(c5ccc(F)cc5)CC4)c3cc2C1
InChIInChI=1S/C25H30FN3O2/c1-2-18-14-19-16-23-24(17-20(19)15-18)31-25(30)29(23)9-3-8-27-10-12-28(13-11-27)22-6-4-21(26)5-7-22/h4-7,16-18H,2-3,8-15H2,1H3
InChIKeyWPMTXESPFIRHEI-UHFFFAOYSA-N
XLogP4.07
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one?
The IUPAC name of 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one (CID 10047931) is 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one.
What is the SMILES notation for 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one?
The canonical SMILES for 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one is CCC1Cc2cc3oc(=O)n(CCCN4CCN(c5ccc(F)cc5)CC4)c3cc2C1.
What is the InChIKey of 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one?
The InChIKey is WPMTXESPFIRHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-2-18-14-19-16-23-24(17-20(19)15-18)31-25(30)29(23)9-3-8-27-10-12-28(13-11-27)22-6-4-21(26)5-7-22/h4-7,16-18H,2-3,8-15H2,1H3.
What are the key properties of 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one?
6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one has a molecular weight of 423.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-one is sourced from PubChem (CID 10047931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).