3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one

C21H29F3N4O — CID 166046807

IUPAC3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCCC(c1nc2ccc(C(F)(F)F)cc2c(=O)n1CC)N1CCCN(C)CC1
InChIInChI=1S/C21H29F3N4O/c1-4-7-18(27-11-6-10-26(3)12-13-27)19-25-17-9-8-15(21(22,23)24)14-16(17)20(29)28(19)5-2/h8-9,14,18H,4-7,10-13H2,1-3H3
InChIKeyBKPRFOPNESTNQS-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.91
Rot. Bonds5

About 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one

3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 166046807) has the molecular formula C21H29F3N4O and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID166046807
Molecular FormulaC21H29F3N4O
Molecular Weight410.48 g/mol
Exact Mass410.23
IUPAC Name3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCCC(c1nc2ccc(C(F)(F)F)cc2c(=O)n1CC)N1CCCN(C)CC1
InChIInChI=1S/C21H29F3N4O/c1-4-7-18(27-11-6-10-26(3)12-13-27)19-25-17-9-8-15(21(22,23)24)14-16(17)20(29)28(19)5-2/h8-9,14,18H,4-7,10-13H2,1-3H3
InChIKeyBKPRFOPNESTNQS-UHFFFAOYSA-N
XLogP3.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]boronic acid
CID 156721359
3-ethyl-6,7-dimethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 166046837
[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid
CID 176719431
6-fluoro-3-methyl-2-[(1R)-1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 156721306
6-bromo-3-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]imidazo[4,5-b]pyridine
CID 146328263
5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole
CID 146659812
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
6-bromo-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-3-propylimidazo[4,5-b]pyridine
CID 146328275
2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one
CID 156721337
2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
CID 166046827
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one (CID 166046807) is 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one is CCCC(c1nc2ccc(C(F)(F)F)cc2c(=O)n1CC)N1CCCN(C)CC1.
What is the InChIKey of 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is BKPRFOPNESTNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O/c1-4-7-18(27-11-6-10-26(3)12-13-27)19-25-17-9-8-15(21(22,23)24)14-16(17)20(29)28(19)5-2/h8-9,14,18H,4-7,10-13H2,1-3H3.
What are the key properties of 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one?
3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 410.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 166046807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).