(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde

C43H49F3N6O7 — CID 171064183

About (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde

(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde (PubChem CID 171064183) has the molecular formula C43H49F3N6O7 and a molecular weight of 818.89 g/mol. Its IUPAC name is (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde.

Molecular Properties

• Compound Name: (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde
• PubChem CID: 171064183
• Molecular Formula: C43H49F3N6O7
• Molecular Weight: 818.89 g/mol
• Exact Mass: 818.36
• IUPAC Name: (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC)nc(OC)nc4c3F)c12.F[C@@H]1CC2CCCN2C1.O=CC1CCOCC1
• InChI: InChI=1S/C30H27F2N5O5.C7H12FN.C6H10O2/c1-5-20-23(31)9-6-16-10-19(38)11-21(24(16)20)26-25(32)27-22(12-33-26)28(35-29(34-27)41-4)36-13-17-7-8-18(14-36)37(17)30(39)42-15(2)40-3;8-6-4-7-2-1-3-9(7)5-6;7-5-6-1-3-8-4-2-6/h1,6,9-12,15,17-18,38H,7-8,13-14H2,2-4H3;6-7H,1-5H2;5-6H,1-4H2/t;6-,7?;/m.1./s1
• InChIKey: NBRDIRWDULXIHW-MVMAJDNYSA-N
• XLogP: 6.41
• TPSA: 139.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.89
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde?

The IUPAC name of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde (CID 171064183) is (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde.

What is the SMILES notation for (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde?

The canonical SMILES for (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC)nc(OC)nc4c3F)c12.F[C@@H]1CC2CCCN2C1.O=CC1CCOCC1.

What is the InChIKey of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde?

The InChIKey is NBRDIRWDULXIHW-MVMAJDNYSA-N. The full InChI is InChI=1S/C30H27F2N5O5.C7H12FN.C6H10O2/c1-5-20-23(31)9-6-16-10-19(38)11-21(24(16)20)26-25(32)27-22(12-33-26)28(35-29(34-27)41-4)36-13-17-7-8-18(14-36)37(17)30(39)42-15(2)40-3;8-6-4-7-2-1-3-9(7)5-6;7-5-6-1-3-8-4-2-6/h1,6,9-12,15,17-18,38H,7-8,13-14H2,2-4H3;6-7H,1-5H2;5-6H,1-4H2/t;6-,7?;/m.1./s1.

What are the key properties of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde?

(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde has a molecular weight of 818.89 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde is sourced from PubChem (CID 171064183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).