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

C18H25FN4O — CID 166046827

IUPAC2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
SMILESCCC[C@H](c1nc2ccc(F)cc2c(=O)n1C)N1CCCNCC1
InChIInChI=1S/C18H25FN4O/c1-3-5-16(23-10-4-8-20-9-11-23)17-21-15-7-6-13(19)12-14(15)18(24)22(17)2/h6-7,12,16,20H,3-5,8-11H2,1-2H3/t16-/m1/s1
InChIKeyIKJLAFOKLRAPBX-MRXNPFEDSA-N
MW332.42 g/mol
LogP2.21
Rot. Bonds4

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

2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one (PubChem CID 166046827) has the molecular formula C18H25FN4O and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
PubChem CID166046827
Molecular FormulaC18H25FN4O
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
SMILESCCC[C@H](c1nc2ccc(F)cc2c(=O)n1C)N1CCCNCC1
InChIInChI=1S/C18H25FN4O/c1-3-5-16(23-10-4-8-20-9-11-23)17-21-15-7-6-13(19)12-14(15)18(24)22(17)2/h6-7,12,16,20H,3-5,8-11H2,1-2H3/t16-/m1/s1
InChIKeyIKJLAFOKLRAPBX-MRXNPFEDSA-N
XLogP2.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-3-propan-2-ylquinazolin-4-one
CID 156721337
3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
CID 166046807
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane
CID 82298844
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1R)-1-(2-chloro-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171289658
2-[(1R)-1-piperazin-1-ylpropyl]-3-propylquinazolin-4-one
CID 769728
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one?
The IUPAC name of 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one (CID 166046827) is 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one is CCC[C@H](c1nc2ccc(F)cc2c(=O)n1C)N1CCCNCC1.
What is the InChIKey of 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one?
The InChIKey is IKJLAFOKLRAPBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25FN4O/c1-3-5-16(23-10-4-8-20-9-11-23)17-21-15-7-6-13(19)12-14(15)18(24)22(17)2/h6-7,12,16,20H,3-5,8-11H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one?
2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one has a molecular weight of 332.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 166046827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).