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

C30H34FN5O2 — CID 171537565

IUPAC2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
SMILESCC.[H]/N=C(\C)c1ccc(Oc2ccnc(-c3cc(F)c4c(c3)CN(C3CC5(CNC5)C3)C4=O)c2)cc1NC
InChIInChI=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+;
InChIKeyTWGBWJADTIZNFF-IGNXELRDSA-N
MW515.63 g/mol
LogP5.84
Rot. Bonds6

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 Name2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
PubChem CID171537565
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
SMILESCC.[H]/N=C(\C)c1ccc(Oc2ccnc(-c3cc(F)c4c(c3)CN(C3CC5(CNC5)C3)C4=O)c2)cc1NC
InChIInChI=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+;
InChIKeyTWGBWJADTIZNFF-IGNXELRDSA-N
XLogP5.84
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).