1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone

C16H17FN2O2 — CID 138035763

IUPAC1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN3CCC2C3)oc2ccc(F)cc12
InChIInChI=1S/C16H17FN2O2/c1-10-13-8-11(17)2-3-14(13)21-15(10)16(20)19-7-6-18-5-4-12(19)9-18/h2-3,8,12H,4-7,9H2,1H3
InChIKeyBUIANXCPKLGKDD-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.41
Rot. Bonds1

About 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone

1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 138035763) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID138035763
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN3CCC2C3)oc2ccc(F)cc12
InChIInChI=1S/C16H17FN2O2/c1-10-13-8-11(17)2-3-14(13)21-15(10)16(20)19-7-6-18-5-4-12(19)9-18/h2-3,8,12H,4-7,9H2,1H3
InChIKeyBUIANXCPKLGKDD-UHFFFAOYSA-N
XLogP2.41
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 110164512
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293
(2,5-difluorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
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1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
CID 105112935
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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone (CID 138035763) is 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN3CCC2C3)oc2ccc(F)cc12.
What is the InChIKey of 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is BUIANXCPKLGKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10-13-8-11(17)2-3-14(13)21-15(10)16(20)19-7-6-18-5-4-12(19)9-18/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 288.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 138035763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).