3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

C24H26FN5O2 — CID 19801313

IUPAC3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1c2c(-c3ccccc3F)noc2CCC1CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H26FN5O2/c25-19-7-2-1-6-18(19)22-21-20(32-28-22)9-8-17(23(21)31)5-3-12-29-13-15-30(16-14-29)24-26-10-4-11-27-24/h1-2,4,6-7,10-11,17H,3,5,8-9,12-16H2
InChIKeyFUGAEIAPQGMCJJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.62
Rot. Bonds6

About 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 19801313) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID19801313
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1c2c(-c3ccccc3F)noc2CCC1CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H26FN5O2/c25-19-7-2-1-6-18(19)22-21-20(32-28-22)9-8-17(23(21)31)5-3-12-29-13-15-30(16-14-29)24-26-10-4-11-27-24/h1-2,4,6-7,10-11,17H,3,5,8-9,12-16H2
InChIKeyFUGAEIAPQGMCJJ-UHFFFAOYSA-N
XLogP3.62
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 19801313) is 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is O=C1c2c(-c3ccccc3F)noc2CCC1CCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is FUGAEIAPQGMCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c25-19-7-2-1-6-18(19)22-21-20(32-28-22)9-8-17(23(21)31)5-3-12-29-13-15-30(16-14-29)24-26-10-4-11-27-24/h1-2,4,6-7,10-11,17H,3,5,8-9,12-16H2.
What are the key properties of 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 435.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 19801313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).