7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one

C21H30N6O — CID 126895768

IUPAC7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one
SMILESCN(C)c1ncnc2ccc(N3CCN(CC4CCCCC(=O)N4)CC3)cc12
InChIInChI=1S/C21H30N6O/c1-25(2)21-18-13-17(7-8-19(18)22-15-23-21)27-11-9-26(10-12-27)14-16-5-3-4-6-20(28)24-16/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3,(H,24,28)
InChIKeyQLMGWDKYFQGVBS-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.88
Rot. Bonds4

About 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one

7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one (PubChem CID 126895768) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one
PubChem CID126895768
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one
SMILESCN(C)c1ncnc2ccc(N3CCN(CC4CCCCC(=O)N4)CC3)cc12
InChIInChI=1S/C21H30N6O/c1-25(2)21-18-13-17(7-8-19(18)22-15-23-21)27-11-9-26(10-12-27)14-16-5-3-4-6-20(28)24-16/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3,(H,24,28)
InChIKeyQLMGWDKYFQGVBS-UHFFFAOYSA-N
XLogP1.88
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one (CID 126895768) is 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one is CN(C)c1ncnc2ccc(N3CCN(CC4CCCCC(=O)N4)CC3)cc12.
What is the InChIKey of 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one?
The InChIKey is QLMGWDKYFQGVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-25(2)21-18-13-17(7-8-19(18)22-15-23-21)27-11-9-26(10-12-27)14-16-5-3-4-6-20(28)24-16/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3,(H,24,28).
What are the key properties of 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one?
7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one has a molecular weight of 382.51 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126895768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).