7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H27F3N4O3 — CID 25153401

IUPAC7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(C(F)(F)F)ccc45)CC3)cc2N1
InChIInChI=1S/C25H27F3N4O3/c26-25(27,28)18-5-7-20-22(15-18)35-30-24(20)32-12-10-31(11-13-32)9-1-2-14-34-19-6-3-17-4-8-23(33)29-21(17)16-19/h3,5-7,15-16H,1-2,4,8-14H2,(H,29,33)
InChIKeyJYSQUVVYGGXQPK-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.71
Rot. Bonds7

About 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 25153401) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID25153401
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(C(F)(F)F)ccc45)CC3)cc2N1
InChIInChI=1S/C25H27F3N4O3/c26-25(27,28)18-5-7-20-22(15-18)35-30-24(20)32-12-10-31(11-13-32)9-1-2-14-34-19-6-3-17-4-8-23(33)29-21(17)16-19/h3,5-7,15-16H,1-2,4,8-14H2,(H,29,33)
InChIKeyJYSQUVVYGGXQPK-UHFFFAOYSA-N
XLogP4.71
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 25153401) is 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(C(F)(F)F)ccc45)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JYSQUVVYGGXQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c26-25(27,28)18-5-7-20-22(15-18)35-30-24(20)32-12-10-31(11-13-32)9-1-2-14-34-19-6-3-17-4-8-23(33)29-21(17)16-19/h3,5-7,15-16H,1-2,4,8-14H2,(H,29,33).
What are the key properties of 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 488.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 25153401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).