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

C25H31N3O4 — CID 56597227

IUPAC7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCCO5)CC3)cc2N1
InChIInChI=1S/C25H31N3O4/c29-24-9-7-19-6-8-20(18-21(19)26-24)30-15-2-1-10-27-11-13-28(14-12-27)22-4-3-5-23-25(22)32-17-16-31-23/h3-6,8,18H,1-2,7,9-17H2,(H,26,29)
InChIKeyAMAZFBCTWBJQKF-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.32
Rot. Bonds7

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

7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 56597227) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID56597227
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCCO5)CC3)cc2N1
InChIInChI=1S/C25H31N3O4/c29-24-9-7-19-6-8-20(18-21(19)26-24)30-15-2-1-10-27-11-13-28(14-12-27)22-4-3-5-23-25(22)32-17-16-31-23/h3-6,8,18H,1-2,7,9-17H2,(H,26,29)
InChIKeyAMAZFBCTWBJQKF-UHFFFAOYSA-N
XLogP3.32
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.32
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-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 56597227) is 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCCO5)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is AMAZFBCTWBJQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c29-24-9-7-19-6-8-20(18-21(19)26-24)30-15-2-1-10-27-11-13-28(14-12-27)22-4-3-5-23-25(22)32-17-16-31-23/h3-6,8,18H,1-2,7,9-17H2,(H,26,29).
What are the key properties of 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 437.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 56597227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).