2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C33H33F2N3O5 — CID 146926807

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 146926807) has the molecular formula C33H33F2N3O5 and a molecular weight of 589.64 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

• Compound Name: 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
• PubChem CID: 146926807
• Molecular Formula: C33H33F2N3O5
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.24
• IUPAC Name: 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
• SMILES: C=CC(=O)Cc1cc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)ccc1CN1CCOCC1
• InChI: InChI=1S/C33H33F2N3O5/c1-4-24(39)14-22-13-20(5-6-21(22)18-37-9-11-43-12-10-37)26-15-25-23(17-36-26)19-38(32(40)33(25)7-8-33)31-29(34)27(41-2)16-28(42-3)30(31)35/h4-6,13,15-17H,1,7-12,14,18-19H2,2-3H3
• InChIKey: AEFQAXGGVKFRML-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 146926807) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is C=CC(=O)Cc1cc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)ccc1CN1CCOCC1.

What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The InChIKey is AEFQAXGGVKFRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O5/c1-4-24(39)14-22-13-20(5-6-21(22)18-37-9-11-43-12-10-37)26-15-25-23(17-36-26)19-38(32(40)33(25)7-8-33)31-29(34)27(41-2)16-28(42-3)30(31)35/h4-6,13,15-17H,1,7-12,14,18-19H2,2-3H3.

What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 589.64 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 146926807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).