4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H29F2N5O3 — CID 169184765

About 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169184765) has the molecular formula C34H29F2N5O3 and a molecular weight of 593.63 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169184765
• Molecular Formula: C34H29F2N5O3
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.22
• IUPAC Name: 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(-c5cc6n(c5)CCOC6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C34H29F2N5O3/c1-2-24-27(35)6-5-20-14-23(42)15-25(28(20)24)31-29(36)32-26(16-37-31)30(21-13-22-18-43-12-11-40(22)17-21)38-33(39-32)44-19-34-7-3-9-41(34)10-4-8-34/h1,5-6,13-17,42H,3-4,7-12,18-19H2
• InChIKey: CHBADOTXPQYXJI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169184765) is 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(-c5cc6n(c5)CCOC6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is CHBADOTXPQYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O3/c1-2-24-27(35)6-5-20-14-23(42)15-25(28(20)24)31-29(36)32-26(16-37-31)30(21-13-22-18-43-12-11-40(22)17-21)38-33(39-32)44-19-34-7-3-9-41(34)10-4-8-34/h1,5-6,13-17,42H,3-4,7-12,18-19H2.

What are the key properties of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 593.63 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169184765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).