7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one

C23H26FN3O4 — CID 10670159

IUPAC7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one
SMILESO=C1Nc2cc3c(cc2OC1CCCN1CCN(c2ccc(F)cc2)CC1)OCCO3
InChIInChI=1S/C23H26FN3O4/c24-16-3-5-17(6-4-16)27-10-8-26(9-11-27)7-1-2-19-23(28)25-18-14-21-22(15-20(18)31-19)30-13-12-29-21/h3-6,14-15,19H,1-2,7-13H2,(H,25,28)
InChIKeyROKNHTINHHYTFM-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.90
Rot. Bonds5

About 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one

7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one (PubChem CID 10670159) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one.

Molecular Properties

Compound Name7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one
PubChem CID10670159
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one
SMILESO=C1Nc2cc3c(cc2OC1CCCN1CCN(c2ccc(F)cc2)CC1)OCCO3
InChIInChI=1S/C23H26FN3O4/c24-16-3-5-17(6-4-16)27-10-8-26(9-11-27)7-1-2-19-23(28)25-18-14-21-22(15-20(18)31-19)30-13-12-29-21/h3-6,14-15,19H,1-2,7-13H2,(H,25,28)
InChIKeyROKNHTINHHYTFM-UHFFFAOYSA-N
XLogP2.90
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one?
The IUPAC name of 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one (CID 10670159) is 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one.
What is the SMILES notation for 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one?
The canonical SMILES for 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one is O=C1Nc2cc3c(cc2OC1CCCN1CCN(c2ccc(F)cc2)CC1)OCCO3.
What is the InChIKey of 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one?
The InChIKey is ROKNHTINHHYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c24-16-3-5-17(6-4-16)27-10-8-26(9-11-27)7-1-2-19-23(28)25-18-14-21-22(15-20(18)31-19)30-13-12-29-21/h3-6,14-15,19H,1-2,7-13H2,(H,25,28).
What are the key properties of 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one?
7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one has a molecular weight of 427.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,9-dihydro-2H-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one is sourced from PubChem (CID 10670159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).