4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine

C36H31F5N6O3 — CID 176727421

About 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine

4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 176727421) has the molecular formula C36H31F5N6O3 and a molecular weight of 690.67 g/mol. Its IUPAC name is 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 176727421
• Molecular Formula: C36H31F5N6O3
• Molecular Weight: 690.67 g/mol
• Exact Mass: 690.24
• IUPAC Name: 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCN5)nc(OCC5CN(c6cc(F)c(F)c(F)c6)C5)nc4c3F)c12
• InChI: InChI=1S/C36H31F5N6O3/c1-3-24-27(37)8-7-21-11-23(50-19-48-2)14-25(30(21)24)33-32(41)34-26(15-42-33)35(47-10-6-4-5-9-43-47)45-36(44-34)49-18-20-16-46(17-20)22-12-28(38)31(40)29(39)13-22/h1,7-8,11-15,20,43H,4-6,9-10,16-19H2,2H3
• InChIKey: BBLNWLWIFQULSN-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.67
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 176727421) is 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine is C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCN5)nc(OCC5CN(c6cc(F)c(F)c(F)c6)C5)nc4c3F)c12.

What is the InChIKey of 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is BBLNWLWIFQULSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F5N6O3/c1-3-24-27(37)8-7-21-11-23(50-19-48-2)14-25(30(21)24)33-32(41)34-26(15-42-33)35(47-10-6-4-5-9-43-47)45-36(44-34)49-18-20-16-46(17-20)22-12-28(38)31(40)29(39)13-22/h1,7-8,11-15,20,43H,4-6,9-10,16-19H2,2H3.

What are the key properties of 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine?

4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 690.67 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176727421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).