(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C27H23FN2O2 — CID 125118304

IUPAC(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H23FN2O2/c28-19-14-12-18(13-15-19)25(31)24-23(17-7-2-1-3-8-17)22-11-6-16-30(22)27(24)20-9-4-5-10-21(20)29-26(27)32/h1-5,7-10,12-15,22-24H,6,11,16H2,(H,29,32)/t22-,23+,24-,27+/m0/s1
InChIKeyBDVFQIOWTQUFQE-AALWMKDKSA-N
MW426.49 g/mol
LogP4.73
Rot. Bonds3

About (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 125118304) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID125118304
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H23FN2O2/c28-19-14-12-18(13-15-19)25(31)24-23(17-7-2-1-3-8-17)22-11-6-16-30(22)27(24)20-9-4-5-10-21(20)29-26(27)32/h1-5,7-10,12-15,22-24H,6,11,16H2,(H,29,32)/t22-,23+,24-,27+/m0/s1
InChIKeyBDVFQIOWTQUFQE-AALWMKDKSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732412
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
7-(3-nitrophenyl)-6-(pyridine-4-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 44666745
(5S,6R,7R,8R)-7-(3-nitrophenyl)-6-(pyridine-4-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 40893248
(5R,6R,7S,8S)-6-(4-fluorophenyl)-7-(4-hydroxybenzoyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 171391942
(3S,6'R,7'R,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 41034979
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 51715688
(5R,6R,7S,8S)-6-(1,3-benzodioxole-5-carbonyl)-7-(3-nitrophenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 27532061
7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 44667445
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40893043

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 125118304) is (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is BDVFQIOWTQUFQE-AALWMKDKSA-N. The full InChI is InChI=1S/C27H23FN2O2/c28-19-14-12-18(13-15-19)25(31)24-23(17-7-2-1-3-8-17)22-11-6-16-30(22)27(24)20-9-4-5-10-21(20)29-26(27)32/h1-5,7-10,12-15,22-24H,6,11,16H2,(H,29,32)/t22-,23+,24-,27+/m0/s1.
What are the key properties of (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 426.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 125118304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).