(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C37H40FN3O6 — CID 23958369

About (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23958369) has the molecular formula C37H40FN3O6 and a molecular weight of 641.74 g/mol. Its IUPAC name is (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23958369
• Molecular Formula: C37H40FN3O6
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.29
• IUPAC Name: (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1[C@H](C(C)(C)F)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(N3C(=O)COc4ccccc43)c1)c1ccccc12
• InChI: InChI=1S/C37H40FN3O6/c1-23-34(36(2,3)38)31(19-32(43)39-17-9-12-26(39)21-42)47-37(23)27-13-4-5-14-28(27)40(35(37)45)20-24-10-8-11-25(18-24)41-29-15-6-7-16-30(29)46-22-33(41)44/h4-8,10-11,13-16,18,23,26,31,34,42H,9,12,17,19-22H2,1-3H3/t23-,26-,31+,34-,37+/m0/s1
• InChIKey: ZRNBZWVVKIQZHW-MBNHLBQJSA-N
• XLogP: 5.26
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23958369) is (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H](C(C)(C)F)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(N3C(=O)COc4ccccc43)c1)c1ccccc12.

What is the InChIKey of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is ZRNBZWVVKIQZHW-MBNHLBQJSA-N. The full InChI is InChI=1S/C37H40FN3O6/c1-23-34(36(2,3)38)31(19-32(43)39-17-9-12-26(39)21-42)47-37(23)27-13-4-5-14-28(27)40(35(37)45)20-24-10-8-11-25(18-24)41-29-15-6-7-16-30(29)46-22-33(41)44/h4-8,10-11,13-16,18,23,26,31,34,42H,9,12,17,19-22H2,1-3H3/t23-,26-,31+,34-,37+/m0/s1.

What are the key properties of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 641.74 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23958369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).