2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane

About 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane

2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane (PubChem CID 171537565) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name	2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
PubChem CID	171537565
Molecular Formula	C30H34FN5O2
Molecular Weight	515.63 g/mol
Exact Mass	515.27
IUPAC Name	2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
SMILES	CC.[H]/N=C(\C)c1ccc(Oc2ccnc(-c3cc(F)c4c(c3)CN(C3CC5(CNC5)C3)C4=O)c2)cc1NC
InChI	InChI=1S/C28H28FN5O2.C2H6/c1-16(30)22-4-3-20(10-25(22)31-2)36-21-5-6-33-24(9-21)17-7-18-13-34(27(35)26(18)23(29)8-17)19-11-28(12-19)14-32-15-28;1-2/h3-10,19,30-32H,11-15H2,1-2H3;1-2H3/b30-16+;
InChIKey	TWGBWJADTIZNFF-IGNXELRDSA-N
XLogP	5.84
TPSA	90.34 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane?

The IUPAC name of 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane (CID 171537565) is 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane.

What is the SMILES notation for 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane?

The canonical SMILES for 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane is CC.[H]/N=C(\C)c1ccc(Oc2ccnc(-c3cc(F)c4c(c3)CN(C3CC5(CNC5)C3)C4=O)c2)cc1NC.

What is the InChIKey of 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane?

The InChIKey is TWGBWJADTIZNFF-IGNXELRDSA-N. The full InChI is InChI=1S/C28H28FN5O2.C2H6/c1-16(30)22-4-3-20(10-25(22)31-2)36-21-5-6-33-24(9-21)17-7-18-13-34(27(35)26(18)23(29)8-17)19-11-28(12-19)14-32-15-28;1-2/h3-10,19,30-32H,11-15H2,1-2H3;1-2H3/b30-16+;.

What are the key properties of 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane?

2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane has a molecular weight of 515.63 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane is sourced from PubChem (CID 171537565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).