2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one

C24H28N4O — CID 46093510

IUPAC2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(C)C(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C24H28N4O/c1-3-18(2)24(29)28-15-9-14-27(16-17-28)23-22(19-10-5-4-6-11-19)25-20-12-7-8-13-21(20)26-23/h4-8,10-13,18H,3,9,14-17H2,1-2H3
InChIKeySUYQGWCUKSBLAX-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.38
Rot. Bonds4

About 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one

2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 46093510) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID46093510
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(C)C(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C24H28N4O/c1-3-18(2)24(29)28-15-9-14-27(16-17-28)23-22(19-10-5-4-6-11-19)25-20-12-7-8-13-21(20)26-23/h4-8,10-13,18H,3,9,14-17H2,1-2H3
InChIKeySUYQGWCUKSBLAX-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one (CID 46093510) is 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one is CCC(C)C(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is SUYQGWCUKSBLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-3-18(2)24(29)28-15-9-14-27(16-17-28)23-22(19-10-5-4-6-11-19)25-20-12-7-8-13-21(20)26-23/h4-8,10-13,18H,3,9,14-17H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one?
2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 388.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 46093510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).