6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one

C20H27BrFN3O — CID 163836084

IUPAC6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2cc(F)c(Br)cc2c(=O)n1CC)N1CCC[C@H](C)C1
InChIInChI=1S/C20H27BrFN3O/c1-4-7-18(24-9-6-8-13(3)12-24)19-23-17-11-16(22)15(21)10-14(17)20(26)25(19)5-2/h10-11,13,18H,4-9,12H2,1-3H3/t13-,18-/m0/s1
InChIKeyOHWGZIXGXBEUJS-UGSOOPFHSA-N
MW424.36 g/mol
LogP4.89
Rot. Bonds5

About 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one

6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one (PubChem CID 163836084) has the molecular formula C20H27BrFN3O and a molecular weight of 424.36 g/mol. Its IUPAC name is 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
PubChem CID163836084
Molecular FormulaC20H27BrFN3O
Molecular Weight424.36 g/mol
Exact Mass423.13
IUPAC Name6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2cc(F)c(Br)cc2c(=O)n1CC)N1CCC[C@H](C)C1
InChIInChI=1S/C20H27BrFN3O/c1-4-7-18(24-9-6-8-13(3)12-24)19-23-17-11-16(22)15(21)10-14(17)20(26)25(19)5-2/h10-11,13,18H,4-9,12H2,1-3H3/t13-,18-/m0/s1
InChIKeyOHWGZIXGXBEUJS-UGSOOPFHSA-N
XLogP4.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one with MolForge

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Related Compounds

3-ethyl-8-fluoro-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163823148
3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
CID 163962579
6,7-dichloro-3-ethyl-2-[1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 156783752
6-bromo-3-(cyclopropylmethyl)-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[2,3-d]pyrimidin-4-one
CID 163596442
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834
3-ethyl-6,7-dimethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 166046837
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
3-ethyl-8-fluoro-6-methoxy-2-[(1R)-1-piperidin-1-ylbutyl]quinazolin-4-one
CID 163544982
6-bromo-3-ethyl-2-(1-piperidin-1-ylbutyl)pyrido[2,3-d]pyrimidin-4-one
CID 163800302
3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 148687813

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one (CID 163836084) is 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one is CCC[C@@H](c1nc2cc(F)c(Br)cc2c(=O)n1CC)N1CCC[C@H](C)C1.
What is the InChIKey of 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one?
The InChIKey is OHWGZIXGXBEUJS-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H27BrFN3O/c1-4-7-18(24-9-6-8-13(3)12-24)19-23-17-11-16(22)15(21)10-14(17)20(26)25(19)5-2/h10-11,13,18H,4-9,12H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one?
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one has a molecular weight of 424.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 163836084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).