4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline

C16H20FN3O2S — CID 166735296

IUPAC4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline
SMILESCOc1ncc(F)c2c(S(=O)N3CCCNCC3C)cccc12
InChIInChI=1S/C16H20FN3O2S/c1-11-9-18-7-4-8-20(11)23(21)14-6-3-5-12-15(14)13(17)10-19-16(12)22-2/h3,5-6,10-11,18H,4,7-9H2,1-2H3
InChIKeyDTSBZEOSFIDKPB-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.09
Rot. Bonds3

About 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline

4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline (PubChem CID 166735296) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline.

Molecular Properties

Compound Name4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline
PubChem CID166735296
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline
SMILESCOc1ncc(F)c2c(S(=O)N3CCCNCC3C)cccc12
InChIInChI=1S/C16H20FN3O2S/c1-11-9-18-7-4-8-20(11)23(21)14-6-3-5-12-15(14)13(17)10-19-16(12)22-2/h3,5-6,10-11,18H,4,7-9H2,1-2H3
InChIKeyDTSBZEOSFIDKPB-UHFFFAOYSA-N
XLogP2.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline?
The IUPAC name of 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline (CID 166735296) is 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline.
What is the SMILES notation for 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline?
The canonical SMILES for 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline is COc1ncc(F)c2c(S(=O)N3CCCNCC3C)cccc12.
What is the InChIKey of 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline?
The InChIKey is DTSBZEOSFIDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-11-9-18-7-4-8-20(11)23(21)14-6-3-5-12-15(14)13(17)10-19-16(12)22-2/h3,5-6,10-11,18H,4,7-9H2,1-2H3.
What are the key properties of 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline?
4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline has a molecular weight of 337.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methoxy-5-[(2-methyl-1,4-diazepan-1-yl)sulfinyl]isoquinoline is sourced from PubChem (CID 166735296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).