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

C24H28ClFN4O3 — CID 67178733

IUPAC7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(F)ccc45)CC3)cc2N1
InChIInChI=1S/C24H27FN4O3.ClH/c25-18-5-7-20-22(15-18)32-27-24(20)29-12-10-28(11-13-29)9-1-2-14-31-19-6-3-17-4-8-23(30)26-21(17)16-19;/h3,5-7,15-16H,1-2,4,8-14H2,(H,26,30);1H
InChIKeyQTJWBXOEVRXSCI-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.25
Rot. Bonds7

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

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 67178733) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID67178733
Molecular FormulaC24H28ClFN4O3
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(F)ccc45)CC3)cc2N1
InChIInChI=1S/C24H27FN4O3.ClH/c25-18-5-7-20-22(15-18)32-27-24(20)29-12-10-28(11-13-29)9-1-2-14-31-19-6-3-17-4-8-23(30)26-21(17)16-19;/h3,5-7,15-16H,1-2,4,8-14H2,(H,26,30);1H
InChIKeyQTJWBXOEVRXSCI-UHFFFAOYSA-N
XLogP4.25
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.25
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-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 67178733) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(F)ccc45)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is QTJWBXOEVRXSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3.ClH/c25-18-5-7-20-22(15-18)32-27-24(20)29-12-10-28(11-13-29)9-1-2-14-31-19-6-3-17-4-8-23(30)26-21(17)16-19;/h3,5-7,15-16H,1-2,4,8-14H2,(H,26,30);1H.
What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 474.96 g/mol, XLogP of 4.25, 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-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 67178733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).