N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide

C20H17F2N3O4 — CID 146626672

IUPACN-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide
SMILESO=C(Nc1cc(F)c2c(OCC3COCCO3)nccc2c1)c1ncccc1F
InChIInChI=1S/C20H17F2N3O4/c21-15-2-1-4-23-18(15)19(26)25-13-8-12-3-5-24-20(17(12)16(22)9-13)29-11-14-10-27-6-7-28-14/h1-5,8-9,14H,6-7,10-11H2,(H,25,26)
InChIKeyNMYDUKFCQPLYIL-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.95
Rot. Bonds5

About N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide

N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide (PubChem CID 146626672) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide
PubChem CID146626672
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC NameN-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide
SMILESO=C(Nc1cc(F)c2c(OCC3COCCO3)nccc2c1)c1ncccc1F
InChIInChI=1S/C20H17F2N3O4/c21-15-2-1-4-23-18(15)19(26)25-13-8-12-3-5-24-20(17(12)16(22)9-13)29-11-14-10-27-6-7-28-14/h1-5,8-9,14H,6-7,10-11H2,(H,25,26)
InChIKeyNMYDUKFCQPLYIL-UHFFFAOYSA-N
XLogP2.95
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide?
The IUPAC name of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide (CID 146626672) is N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide is O=C(Nc1cc(F)c2c(OCC3COCCO3)nccc2c1)c1ncccc1F.
What is the InChIKey of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide?
The InChIKey is NMYDUKFCQPLYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-15-2-1-4-23-18(15)19(26)25-13-8-12-3-5-24-20(17(12)16(22)9-13)29-11-14-10-27-6-7-28-14/h1-5,8-9,14H,6-7,10-11H2,(H,25,26).
What are the key properties of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide?
N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide has a molecular weight of 401.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 146626672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).