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

C24H29Cl2N3O2 — CID 56597938

IUPAC7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C24H29Cl2N3O2/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/h3,5-7,9,17H,1-2,4,8,10-16H2,(H,27,30)
InChIKeyNGCKUAWDNUFNBB-UHFFFAOYSA-N
MW462.42 g/mol
LogP5.25
Rot. Bonds7

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

7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 56597938) has the molecular formula C24H29Cl2N3O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID56597938
Molecular FormulaC24H29Cl2N3O2
Molecular Weight462.42 g/mol
Exact Mass461.16
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C24H29Cl2N3O2/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/h3,5-7,9,17H,1-2,4,8,10-16H2,(H,27,30)
InChIKeyNGCKUAWDNUFNBB-UHFFFAOYSA-N
XLogP5.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 56597938) is 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NGCKUAWDNUFNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2/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/h3,5-7,9,17H,1-2,4,8,10-16H2,(H,27,30).
What are the key properties of 7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 462.42 g/mol, XLogP of 5.25, 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]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 56597938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).