1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C36H39ClF2N4O3 — CID 167510639

About 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 167510639) has the molecular formula C36H39ClF2N4O3 and a molecular weight of 649.18 g/mol. Its IUPAC name is 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 167510639
• Molecular Formula: C36H39ClF2N4O3
• Molecular Weight: 649.18 g/mol
• Exact Mass: 648.27
• IUPAC Name: 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CC(C)(c1nc(OCC34CCCN3CC(F)C4)cc3c(F)c(-c4cc(O)cc(Cl)c4C4CC4)ncc13)C2
• InChI: InChI=1S/C36H39ClF2N4O3/c1-3-30(45)43-22-7-8-23(43)16-35(2,15-22)34-27-17-40-33(26-11-24(44)12-28(37)31(26)20-5-6-20)32(39)25(27)13-29(41-34)46-19-36-9-4-10-42(36)18-21(38)14-36/h3,11-13,17,20-23,44H,1,4-10,14-16,18-19H2,2H3
• InChIKey: DTJCRJRYMIDAQL-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.18
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 167510639) is 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(C)(c1nc(OCC34CCCN3CC(F)C4)cc3c(F)c(-c4cc(O)cc(Cl)c4C4CC4)ncc13)C2.

What is the InChIKey of 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is DTJCRJRYMIDAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF2N4O3/c1-3-30(45)43-22-7-8-23(43)16-35(2,15-22)34-27-17-40-33(26-11-24(44)12-28(37)31(26)20-5-6-20)32(39)25(27)13-29(41-34)46-19-36-9-4-10-42(36)18-21(38)14-36/h3,11-13,17,20-23,44H,1,4-10,14-16,18-19H2,2H3.

What are the key properties of 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 649.18 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 167510639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).