2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one

C24H28FN3O2 — CID 14987002

IUPAC2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
SMILESCCN(CC)CCOc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1
InChIInChI=1S/C24H28FN3O2/c1-3-27(4-2)13-14-30-21-11-9-20(10-12-21)28-23(29)15-18-6-5-17-7-8-19(25)16-22(17)24(18)26-28/h7-12,16,18H,3-6,13-15H2,1-2H3
InChIKeyJBMQWQYPVAGGGT-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.25
Rot. Bonds7

About 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one

2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (PubChem CID 14987002) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
PubChem CID14987002
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
SMILESCCN(CC)CCOc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1
InChIInChI=1S/C24H28FN3O2/c1-3-27(4-2)13-14-30-21-11-9-20(10-12-21)28-23(29)15-18-6-5-17-7-8-19(25)16-22(17)24(18)26-28/h7-12,16,18H,3-6,13-15H2,1-2H3
InChIKeyJBMQWQYPVAGGGT-UHFFFAOYSA-N
XLogP4.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The IUPAC name of 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (CID 14987002) is 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one.
What is the SMILES notation for 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The canonical SMILES for 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one is CCN(CC)CCOc1ccc(N2N=C3c4cc(F)ccc4CCC3CC2=O)cc1.
What is the InChIKey of 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The InChIKey is JBMQWQYPVAGGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-3-27(4-2)13-14-30-21-11-9-20(10-12-21)28-23(29)15-18-6-5-17-7-8-19(25)16-22(17)24(18)26-28/h7-12,16,18H,3-6,13-15H2,1-2H3.
What are the key properties of 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one has a molecular weight of 409.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)ethoxy]phenyl]-9-fluoro-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one is sourced from PubChem (CID 14987002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).