7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C24H27BrN4O3 — CID 25153612

IUPAC7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4noc5ccc(Br)cc45)CC3)cc2N1
InChIInChI=1S/C24H27BrN4O3/c25-18-5-7-22-20(15-18)24(27-32-22)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)
InChIKeyUTCKQBZNSNNOIA-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.46
Rot. Bonds7

About 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 25153612) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID25153612
Molecular FormulaC24H27BrN4O3
Molecular Weight499.41 g/mol
Exact Mass498.13
IUPAC Name7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4noc5ccc(Br)cc45)CC3)cc2N1
InChIInChI=1S/C24H27BrN4O3/c25-18-5-7-22-20(15-18)24(27-32-22)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)
InChIKeyUTCKQBZNSNNOIA-UHFFFAOYSA-N
XLogP4.46
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 67178733
7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 25153401
7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 140634232
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
7-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46888927
7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10598609
7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899489
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 25151017
7-[3-[4-(2,3-dichloro-4-hydroxyphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 58807602

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 25153612) is 7-[4-[4-(5-bromo-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-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4noc5ccc(Br)cc45)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is UTCKQBZNSNNOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c25-18-5-7-22-20(15-18)24(27-32-22)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).
What are the key properties of 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 499.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 25153612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).