(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]

C27H21FN4O2 — CID 139177650

IUPAC(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
SMILESO=[N+]([O-])[C@H]1[C@H]2CCCN2[C@@]2(c3ccccc3-c3nc4ccccc4nc32)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O2/c28-17-13-11-16(12-14-17)23-25(32(33)34)22-10-5-15-31(22)27(23)19-7-2-1-6-18(19)24-26(27)30-21-9-4-3-8-20(21)29-24/h1-4,6-9,11-14,22-23,25H,5,10,15H2/t22-,23-,25+,27+/m1/s1
InChIKeyGNSKDSPBPVTZQD-USUFHLAHSA-N
MW452.49 g/mol
LogP4.90
Rot. Bonds2

About (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]

(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline] (PubChem CID 139177650) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline].

Molecular Properties

Compound Name(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
PubChem CID139177650
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
SMILESO=[N+]([O-])[C@H]1[C@H]2CCCN2[C@@]2(c3ccccc3-c3nc4ccccc4nc32)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O2/c28-17-13-11-16(12-14-17)23-25(32(33)34)22-10-5-15-31(22)27(23)19-7-2-1-6-18(19)24-26(27)30-21-9-4-3-8-20(21)29-24/h1-4,6-9,11-14,22-23,25H,5,10,15H2/t22-,23-,25+,27+/m1/s1
InChIKeyGNSKDSPBPVTZQD-USUFHLAHSA-N
XLogP4.90
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline] with MolForge

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Related Compounds

(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone
CID 139084211
CID 101427809
CID 101427809
(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
(5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 139198916
CID 139085462
CID 139085462
6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile
CID 165368257
(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 71591970
(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one
CID 135012461
CID 139224819
CID 139224819

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]?
The IUPAC name of (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline] (CID 139177650) is (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline].
What is the SMILES notation for (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]?
The canonical SMILES for (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline] is O=[N+]([O-])[C@H]1[C@H]2CCCN2[C@@]2(c3ccccc3-c3nc4ccccc4nc32)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]?
The InChIKey is GNSKDSPBPVTZQD-USUFHLAHSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-17-13-11-16(12-14-17)23-25(32(33)34)22-10-5-15-31(22)27(23)19-7-2-1-6-18(19)24-26(27)30-21-9-4-3-8-20(21)29-24/h1-4,6-9,11-14,22-23,25H,5,10,15H2/t22-,23-,25+,27+/m1/s1.
What are the key properties of (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]?
(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline] has a molecular weight of 452.49 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline] is sourced from PubChem (CID 139177650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).