(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one

C35H41FN4O4Si — CID 23815883

IUPAC(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc12
InChIInChI=1S/C35H41FN4O4Si/c1-24-31(45(2,3)36)30(16-21-41)44-35(24)28-22-27(14-15-29(28)40(33(35)43)26-12-8-5-9-13-26)38-23-39(25-10-6-4-7-11-25)34(32(38)42)17-19-37-20-18-34/h4-15,22,24,30-31,37,41H,16-21,23H2,1-3H3/t24-,30+,31-,35+/m1/s1
InChIKeyFRSPFSFEAPQLKD-RGJUWZDXSA-N
MW628.82 g/mol
LogP5.46
Rot. Bonds6

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23815883) has the molecular formula C35H41FN4O4Si and a molecular weight of 628.82 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23815883
Molecular FormulaC35H41FN4O4Si
Molecular Weight628.82 g/mol
Exact Mass628.29
IUPAC Name(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc12
InChIInChI=1S/C35H41FN4O4Si/c1-24-31(45(2,3)36)30(16-21-41)44-35(24)28-22-27(14-15-29(28)40(33(35)43)26-12-8-5-9-13-26)38-23-39(25-10-6-4-7-11-25)34(32(38)42)17-19-37-20-18-34/h4-15,22,24,30-31,37,41H,16-21,23H2,1-3H3/t24-,30+,31-,35+/m1/s1
InChIKeyFRSPFSFEAPQLKD-RGJUWZDXSA-N
XLogP5.46
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23815883) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc12.
What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is FRSPFSFEAPQLKD-RGJUWZDXSA-N. The full InChI is InChI=1S/C35H41FN4O4Si/c1-24-31(45(2,3)36)30(16-21-41)44-35(24)28-22-27(14-15-29(28)40(33(35)43)26-12-8-5-9-13-26)38-23-39(25-10-6-4-7-11-25)34(32(38)42)17-19-37-20-18-34/h4-15,22,24,30-31,37,41H,16-21,23H2,1-3H3/t24-,30+,31-,35+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 628.82 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23815883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).