7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one

C24H27Cl2N3O2 — CID 66559588

IUPAC7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIInChI=1S/C24H27Cl2N3O2/c25-20-5-3-6-22(24(20)26)29-13-4-12-28(14-15-29)11-1-2-16-31-19-9-7-18-8-10-23(30)27-21(18)17-19/h3,5-10,17H,1-2,4,11-16H2,(H,27,30)
InChIKeyHWTAZRRAKMJTGD-UHFFFAOYSA-N
MW460.41 g/mol
LogP5.21
Rot. Bonds7

About 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one

7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one (PubChem CID 66559588) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
PubChem CID66559588
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIInChI=1S/C24H27Cl2N3O2/c25-20-5-3-6-22(24(20)26)29-13-4-12-28(14-15-29)11-1-2-16-31-19-9-7-18-8-10-23(30)27-21(18)17-19/h3,5-10,17H,1-2,4,11-16H2,(H,27,30)
InChIKeyHWTAZRRAKMJTGD-UHFFFAOYSA-N
XLogP5.21
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one (CID 66559588) is 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one is O=c1ccc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1.
What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
The InChIKey is HWTAZRRAKMJTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c25-20-5-3-6-22(24(20)26)29-13-4-12-28(14-15-29)11-1-2-16-31-19-9-7-18-8-10-23(30)27-21(18)17-19/h3,5-10,17H,1-2,4,11-16H2,(H,27,30).
What are the key properties of 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one?
7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one has a molecular weight of 460.41 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 66559588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).