4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide

C34H37F3N6O4 — CID 167468379

About 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide (PubChem CID 167468379) has the molecular formula C34H37F3N6O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide
• PubChem CID: 167468379
• Molecular Formula: C34H37F3N6O4
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.28
• IUPAC Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C(=O)NC)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H37F3N6O4/c1-3-23-26(36)6-5-19-11-22(44)12-24(27(19)23)29-28(37)30-25(14-39-29)31(42-9-10-46-17-20(15-42)32(45)38-2)41-33(40-30)47-18-34-7-4-8-43(34)16-21(35)13-34/h5-6,11-12,14,20-21,44H,3-4,7-10,13,15-18H2,1-2H3,(H,38,45)/t20?,21-,34+/m1/s1
• InChIKey: FVPIVRMQGCUQRR-IFBBYSKTSA-N
• XLogP: 4.55
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide?

The IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide (CID 167468379) is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide.

What is the SMILES notation for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide?

The canonical SMILES for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C(=O)NC)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide?

The InChIKey is FVPIVRMQGCUQRR-IFBBYSKTSA-N. The full InChI is InChI=1S/C34H37F3N6O4/c1-3-23-26(36)6-5-19-11-22(44)12-24(27(19)23)29-28(37)30-25(14-39-29)31(42-9-10-46-17-20(15-42)32(45)38-2)41-33(40-30)47-18-34-7-4-8-43(34)16-21(35)13-34/h5-6,11-12,14,20-21,44H,3-4,7-10,13,15-18H2,1-2H3,(H,38,45)/t20?,21-,34+/m1/s1.

What are the key properties of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide?

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide has a molecular weight of 650.70 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-N-methyl-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 167468379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).