tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate

C37H42F4N6O3 — CID 176727455

About tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate

tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate (PubChem CID 176727455) has the molecular formula C37H42F4N6O3 and a molecular weight of 694.77 g/mol. Its IUPAC name is tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
• PubChem CID: 176727455
• Molecular Formula: C37H42F4N6O3
• Molecular Weight: 694.77 g/mol
• Exact Mass: 694.33
• IUPAC Name: tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
• SMILES: CCc1c(F)ccc2cc(F)cc(-c3ncc4c(N5CCCCCN5C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H42F4N6O3/c1-5-25-28(40)11-10-22-16-23(38)17-26(29(22)25)31-30(41)32-27(19-42-31)33(46-14-7-6-8-15-47(46)35(48)50-36(2,3)4)44-34(43-32)49-21-37-12-9-13-45(37)20-24(39)18-37/h10-11,16-17,19,24H,5-9,12-15,18,20-21H2,1-4H3/t24-,37+/m1/s1
• InChIKey: QJGSWEDKXKSSPS-KSPMJJNASA-N
• XLogP: 7.92
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate (CID 176727455) is tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate is CCc1c(F)ccc2cc(F)cc(-c3ncc4c(N5CCCCCN5C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The InChIKey is QJGSWEDKXKSSPS-KSPMJJNASA-N. The full InChI is InChI=1S/C37H42F4N6O3/c1-5-25-28(40)11-10-22-16-23(38)17-26(29(22)25)31-30(41)32-27(19-42-31)33(46-14-7-6-8-15-47(46)35(48)50-36(2,3)4)44-34(43-32)49-21-37-12-9-13-45(37)20-24(39)18-37/h10-11,16-17,19,24H,5-9,12-15,18,20-21H2,1-4H3/t24-,37+/m1/s1.

What are the key properties of tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate has a molecular weight of 694.77 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(8-ethyl-3,7-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate is sourced from PubChem (CID 176727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).