(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C37H38FN5O5 — CID 23986159

IUPAC(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H](C(C)(C)F)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21
InChIInChI=1S/C37H38FN5O5/c1-5-18-42-28-16-15-25(43-29-13-9-10-14-30(29)47-22-32(43)44)20-26(28)37(35(42)46)23(2)33(36(3,4)38)31(48-37)17-19-41-21-27(39-40-41)34(45)24-11-7-6-8-12-24/h5-16,20-21,23,31,33-34,45H,1,17-19,22H2,2-4H3/t23-,31+,33-,34+,37+/m0/s1
InChIKeyOPIGEYZSFHYWMR-GPBWSATCSA-N
MW651.74 g/mol
LogP5.63
Rot. Bonds9

About (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23986159) has the molecular formula C37H38FN5O5 and a molecular weight of 651.74 g/mol. Its IUPAC name is (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23986159
Molecular FormulaC37H38FN5O5
Molecular Weight651.74 g/mol
Exact Mass651.29
IUPAC Name(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H](C(C)(C)F)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21
InChIInChI=1S/C37H38FN5O5/c1-5-18-42-28-16-15-25(43-29-13-9-10-14-30(29)47-22-32(43)44)20-26(28)37(35(42)46)23(2)33(36(3,4)38)31(48-37)17-19-41-21-27(39-40-41)34(45)24-11-7-6-8-12-24/h5-16,20-21,23,31,33-34,45H,1,17-19,22H2,2-4H3/t23-,31+,33-,34+,37+/m0/s1
InChIKeyOPIGEYZSFHYWMR-GPBWSATCSA-N
XLogP5.63
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one with MolForge

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Related Compounds

(3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23958298
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23816014
(3R,3'S,4'S,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789171
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23872506
(3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23789124
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23787586
(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23777096
(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23789236
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23900587
(3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23902399
(3R,3'S,4'S,5'R)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23930501
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23986130

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23986159) is (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[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-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H](C(C)(C)F)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21.
What is the InChIKey of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is OPIGEYZSFHYWMR-GPBWSATCSA-N. The full InChI is InChI=1S/C37H38FN5O5/c1-5-18-42-28-16-15-25(43-29-13-9-10-14-30(29)47-22-32(43)44)20-26(28)37(35(42)46)23(2)33(36(3,4)38)31(48-37)17-19-41-21-27(39-40-41)34(45)24-11-7-6-8-12-24/h5-16,20-21,23,31,33-34,45H,1,17-19,22H2,2-4H3/t23-,31+,33-,34+,37+/m0/s1.
What are the key properties of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 651.74 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23986159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).