1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

C17H19FN4O — CID 154582539

IUPAC1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CC(C)N(c3ncnc4cc(F)ccc34)C2C1
InChIInChI=1S/C17H19FN4O/c1-10-5-12-7-21(11(2)23)8-16(12)22(10)17-14-4-3-13(18)6-15(14)19-9-20-17/h3-4,6,9-10,12,16H,5,7-8H2,1-2H3
InChIKeyWRVYLNDPAIETOT-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.21
Rot. Bonds1

About 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (PubChem CID 154582539) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
PubChem CID154582539
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CC(C)N(c3ncnc4cc(F)ccc34)C2C1
InChIInChI=1S/C17H19FN4O/c1-10-5-12-7-21(11(2)23)8-16(12)22(10)17-14-4-3-13(18)6-15(14)19-9-20-17/h3-4,6,9-10,12,16H,5,7-8H2,1-2H3
InChIKeyWRVYLNDPAIETOT-UHFFFAOYSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone with MolForge

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Related Compounds

1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone
CID 154582418
1-[2-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
CID 154580429
1-[1-(1,3-benzoxazol-2-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
CID 154580430
1-[4-(7-aminoquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 65336927
N-[[1-(7-fluoroquinazolin-4-yl)piperidin-4-yl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 172892514
7-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]quinazoline
CID 126892462
7-fluoro-4-(4-pyrimidin-4-ylpiperazin-1-yl)quinazoline
CID 154830107
4-(3,5-dimethylpiperidin-1-yl)quinazolin-7-amine
CID 65337141
N-[1-(7-fluoroquinazolin-4-yl)pyrrolidin-3-yl]-N,4-dimethylpyrimidin-2-amine
CID 171998007
4-(3,4,5-trimethylpiperazin-1-yl)quinazolin-7-amine
CID 114543048
4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline
CID 175650939
1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;6-(3-fluorophenyl)pyridine-3-carboxamide
CID 143699791

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (CID 154582539) is 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is CC(=O)N1CC2CC(C)N(c3ncnc4cc(F)ccc34)C2C1.
What is the InChIKey of 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The InChIKey is WRVYLNDPAIETOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-10-5-12-7-21(11(2)23)8-16(12)22(10)17-14-4-3-13(18)6-15(14)19-9-20-17/h3-4,6,9-10,12,16H,5,7-8H2,1-2H3.
What are the key properties of 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone has a molecular weight of 314.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-fluoroquinazolin-4-yl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 154582539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).