[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate

C36H39F3N8O3 — CID 176727928

About [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate

[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate (PubChem CID 176727928) has the molecular formula C36H39F3N8O3 and a molecular weight of 688.76 g/mol. Its IUPAC name is [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate
• PubChem CID: 176727928
• Molecular Formula: C36H39F3N8O3
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.31
• IUPAC Name: [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)N(C)CCN)cc(-c3ncc4c(N5CCCCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H39F3N8O3/c1-3-25-28(38)9-8-22-16-24(50-35(48)45(2)15-11-40)17-26(29(22)25)31-30(39)32-27(19-41-31)33(47-14-6-4-5-12-42-47)44-34(43-32)49-21-36-10-7-13-46(36)20-23(37)18-36/h1,8-9,16-17,19,23,42H,4-7,10-15,18,20-21,40H2,2H3/t23-,36+/m1/s1
• InChIKey: YTRYXGZVLZZZKW-JRTUOMDPSA-N
• XLogP: 4.94
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate?

The IUPAC name of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate (CID 176727928) is [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate.

What is the SMILES notation for [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate?

The canonical SMILES for [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate is C#Cc1c(F)ccc2cc(OC(=O)N(C)CCN)cc(-c3ncc4c(N5CCCCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate?

The InChIKey is YTRYXGZVLZZZKW-JRTUOMDPSA-N. The full InChI is InChI=1S/C36H39F3N8O3/c1-3-25-28(38)9-8-22-16-24(50-35(48)45(2)15-11-40)17-26(29(22)25)31-30(39)32-27(19-41-31)33(47-14-6-4-5-12-42-47)44-34(43-32)49-21-36-10-7-13-46(36)20-23(37)18-36/h1,8-9,16-17,19,23,42H,4-7,10-15,18,20-21,40H2,2H3/t23-,36+/m1/s1.

What are the key properties of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate?

[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate has a molecular weight of 688.76 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-(2-aminoethyl)-N-methylcarbamate is sourced from PubChem (CID 176727928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).