2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one

C22H33FN4O — CID 156721337

IUPAC2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one
SMILESCCC[C@H](c1nc2ccc(F)cc2c(=O)n1C(C)C)N1CCCN(CC)CC1
InChIInChI=1S/C22H33FN4O/c1-5-8-20(26-12-7-11-25(6-2)13-14-26)21-24-19-10-9-17(23)15-18(19)22(28)27(21)16(3)4/h9-10,15-16,20H,5-8,11-14H2,1-4H3/t20-/m1/s1
InChIKeyKVAOHOKGXOFASI-HXUWFJFHSA-N
MW388.53 g/mol
LogP3.99
Rot. Bonds6

About 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one

2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one (PubChem CID 156721337) has the molecular formula C22H33FN4O and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one
PubChem CID156721337
Molecular FormulaC22H33FN4O
Molecular Weight388.53 g/mol
Exact Mass388.26
IUPAC Name2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one
SMILESCCC[C@H](c1nc2ccc(F)cc2c(=O)n1C(C)C)N1CCCN(CC)CC1
InChIInChI=1S/C22H33FN4O/c1-5-8-20(26-12-7-11-25(6-2)13-14-26)21-24-19-10-9-17(23)15-18(19)22(28)27(21)16(3)4/h9-10,15-16,20H,5-8,11-14H2,1-4H3/t20-/m1/s1
InChIKeyKVAOHOKGXOFASI-HXUWFJFHSA-N
XLogP3.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-3-methyl-2-[(1R)-1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 156721306
2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
CID 166046827
3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
CID 166046807
[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]boronic acid
CID 156721359
[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid
CID 176719431
3-ethyl-6,7-dimethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 166046837
10-fluoro-3-(2-methylpropyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[2,1-b]quinazolin-8-one
CID 110067058
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
CID 143175374
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
5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole
CID 146659812
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one (CID 156721337) is 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one is CCC[C@H](c1nc2ccc(F)cc2c(=O)n1C(C)C)N1CCCN(CC)CC1.
What is the InChIKey of 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one?
The InChIKey is KVAOHOKGXOFASI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33FN4O/c1-5-8-20(26-12-7-11-25(6-2)13-14-26)21-24-19-10-9-17(23)15-18(19)22(28)27(21)16(3)4/h9-10,15-16,20H,5-8,11-14H2,1-4H3/t20-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one?
2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one has a molecular weight of 388.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 156721337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).