isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone

C16H17NO3 — CID 103143395

IUPACisoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)c2cccc3ccncc23)CCOCC1
InChIInChI=1S/C16H17NO3/c1-19-16(6-9-20-10-7-16)15(18)13-4-2-3-12-5-8-17-11-14(12)13/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyMRHDBVVCQMBDSP-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.61
Rot. Bonds3

About isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone

isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone (PubChem CID 103143395) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone
PubChem CID103143395
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameisoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)c2cccc3ccncc23)CCOCC1
InChIInChI=1S/C16H17NO3/c1-19-16(6-9-20-10-7-16)15(18)13-4-2-3-12-5-8-17-11-14(12)13/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyMRHDBVVCQMBDSP-UHFFFAOYSA-N
XLogP2.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone?
The IUPAC name of isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone (CID 103143395) is isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone.
What is the SMILES notation for isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone?
The canonical SMILES for isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)c2cccc3ccncc23)CCOCC1.
What is the InChIKey of isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone?
The InChIKey is MRHDBVVCQMBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-16(6-9-20-10-7-16)15(18)13-4-2-3-12-5-8-17-11-14(12)13/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone?
isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-8-yl-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 103143395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).