2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one

C18H24N4O — CID 171335913

IUPAC2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H24N4O/c1-18(2,3)17(23)22-10-6-9-21(11-12-22)16-14-7-4-5-8-15(14)19-13-20-16/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyZENVZWXCOVNSOT-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.71
Rot. Bonds1

About 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one

2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 171335913) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID171335913
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H24N4O/c1-18(2,3)17(23)22-10-6-9-21(11-12-22)16-14-7-4-5-8-15(14)19-13-20-16/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyZENVZWXCOVNSOT-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one (CID 171335913) is 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one is CC(C)(C)C(=O)N1CCCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is ZENVZWXCOVNSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(2,3)17(23)22-10-6-9-21(11-12-22)16-14-7-4-5-8-15(14)19-13-20-16/h4-5,7-8,13H,6,9-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one?
2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 171335913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).