1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione

C24H27ClN4O3 — CID 55474513

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
SMILESO=C1CN(C(=O)CCC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c2ccccc2N1
InChIInChI=1S/C24H27ClN4O3/c25-19-8-6-18(7-9-19)16-27-12-3-13-28(15-14-27)23(31)10-11-24(32)29-17-22(30)26-20-4-1-2-5-21(20)29/h1-2,4-9H,3,10-17H2,(H,26,30)
InChIKeyWFGDDZOTDLZSMB-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione (PubChem CID 55474513) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
PubChem CID55474513
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
SMILESO=C1CN(C(=O)CCC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c2ccccc2N1
InChIInChI=1S/C24H27ClN4O3/c25-19-8-6-18(7-9-19)16-27-12-3-13-28(15-14-27)23(31)10-11-24(32)29-17-22(30)26-20-4-1-2-5-21(20)29/h1-2,4-9H,3,10-17H2,(H,26,30)
InChIKeyWFGDDZOTDLZSMB-UHFFFAOYSA-N
XLogP3.14
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

4-[3-(4-chlorophenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 51280680
4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9390348
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 45007672
1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]butane-1,4-dione
CID 31952076
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoate
CID 55476261
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 119173948
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 55845935
4-[3-(4-methylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453577
4-[3-(4-propan-2-ylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453973
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 119519616

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione (CID 55474513) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione is O=C1CN(C(=O)CCC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c2ccccc2N1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The InChIKey is WFGDDZOTDLZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c25-19-8-6-18(7-9-19)16-27-12-3-13-28(15-14-27)23(31)10-11-24(32)29-17-22(30)26-20-4-1-2-5-21(20)29/h1-2,4-9H,3,10-17H2,(H,26,30).
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione has a molecular weight of 454.96 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione is sourced from PubChem (CID 55474513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).