1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one

C24H30ClFN4O2 — CID 159202938

IUPAC1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one
SMILESCc1cc(N2CCN(CCCCON3C(=O)NCCc4ccccc43)CC2)c(Cl)cc1F
InChIInChI=1S/C24H30ClFN4O2/c1-18-16-23(20(25)17-21(18)26)29-13-11-28(12-14-29)10-4-5-15-32-30-22-7-3-2-6-19(22)8-9-27-24(30)31/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,27,31)
InChIKeyKPNCOZNCZHUGNU-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one

1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one (PubChem CID 159202938) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one
PubChem CID159202938
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC Name1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one
SMILESCc1cc(N2CCN(CCCCON3C(=O)NCCc4ccccc43)CC2)c(Cl)cc1F
InChIInChI=1S/C24H30ClFN4O2/c1-18-16-23(20(25)17-21(18)26)29-13-11-28(12-14-29)10-4-5-15-32-30-22-7-3-2-6-19(22)8-9-27-24(30)31/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,27,31)
InChIKeyKPNCOZNCZHUGNU-UHFFFAOYSA-N
XLogP4.39
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.39
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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Related Compounds

1-butyl-4-(2-chloro-4-fluoro-5-methylphenyl)piperazine
CID 141108645
8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951583
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951410
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
CID 67375779
1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
CID 162642955
1-[4-[(2-oxo-3,4-dihydroquinolin-1-yl)oxy]butoxy]-3,4-dihydroquinolin-2-one
CID 69185939
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid
CID 162324636
1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
CID 67373956
7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339838
5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-2,3-dimethylpyrazine
CID 139654537
N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 91937741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one?
The IUPAC name of 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one (CID 159202938) is 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one?
The canonical SMILES for 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one is Cc1cc(N2CCN(CCCCON3C(=O)NCCc4ccccc43)CC2)c(Cl)cc1F.
What is the InChIKey of 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one?
The InChIKey is KPNCOZNCZHUGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-18-16-23(20(25)17-21(18)26)29-13-11-28(12-14-29)10-4-5-15-32-30-22-7-3-2-6-19(22)8-9-27-24(30)31/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,27,31).
What are the key properties of 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one?
1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one has a molecular weight of 460.98 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-4-fluoro-5-methylphenyl)piperazin-1-yl]butoxy]-4,5-dihydro-3H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 159202938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).