8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

C23H28Cl2N4O2 — CID 11951410

IUPAC8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C23H28Cl2N4O2/c24-19-4-3-5-21(22(19)25)29-13-11-28(12-14-29)10-1-2-15-31-18-7-6-17-8-9-26-23(30)27-20(17)16-18/h3-7,16H,1-2,8-15H2,(H2,26,27,30)
InChIKeyHVGZNQHZSHCPTC-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.65
Rot. Bonds7

About 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (PubChem CID 11951410) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
PubChem CID11951410
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C23H28Cl2N4O2/c24-19-4-3-5-21(22(19)25)29-13-11-28(12-14-29)10-1-2-15-31-18-7-6-17-8-9-26-23(30)27-20(17)16-18/h3-7,16H,1-2,8-15H2,(H2,26,27,30)
InChIKeyHVGZNQHZSHCPTC-UHFFFAOYSA-N
XLogP4.65
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951583
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
CID 174534037
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid
CID 131742556
1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene
CID 158467233
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide
CID 66810500
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol
CID 149358997
3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal
CID 176723102

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The IUPAC name of 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (CID 11951410) is 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is O=C1NCCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1.
What is the InChIKey of 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The InChIKey is HVGZNQHZSHCPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c24-19-4-3-5-21(22(19)25)29-13-11-28(12-14-29)10-1-2-15-31-18-7-6-17-8-9-26-23(30)27-20(17)16-18/h3-7,16H,1-2,8-15H2,(H2,26,27,30).
What are the key properties of 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one has a molecular weight of 463.41 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 11951410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).