(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone

C28H21FN4O4 — CID 132505467

IUPAC(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone
SMILESO=C1CC2C3C(=O)N(c4ccc(F)cc4)C(=O)C3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)N2N1
InChIInChI=1S/C28H21FN4O4/c29-17-10-12-18(13-11-17)32-25(35)23-21-14-22(34)30-33(21)28(24(23)26(32)36)19-8-4-5-9-20(19)31(27(28)37)15-16-6-2-1-3-7-16/h1-13,21,23-24H,14-15H2,(H,30,34)/t21?,23?,24?,28-/m0/s1
InChIKeyBEPSYLHQWOIKID-WBTWJIFMSA-N
MW496.50 g/mol
LogP2.49
Rot. Bonds3

About (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone

(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone (PubChem CID 132505467) has the molecular formula C28H21FN4O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone.

Molecular Properties

Compound Name(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone
PubChem CID132505467
Molecular FormulaC28H21FN4O4
Molecular Weight496.50 g/mol
Exact Mass496.15
IUPAC Name(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone
SMILESO=C1CC2C3C(=O)N(c4ccc(F)cc4)C(=O)C3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)N2N1
InChIInChI=1S/C28H21FN4O4/c29-17-10-12-18(13-11-17)32-25(35)23-21-14-22(34)30-33(21)28(24(23)26(32)36)19-8-4-5-9-20(19)31(27(28)37)15-16-6-2-1-3-7-16/h1-13,21,23-24H,14-15H2,(H,30,34)/t21?,23?,24?,28-/m0/s1
InChIKeyBEPSYLHQWOIKID-WBTWJIFMSA-N
XLogP2.49
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,8aS,8bS)-1'-benzyl-2-(4-chlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124771144
(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98076307
(3S,3aR,6aR)-1'-benzyl-5-(4-fluorophenyl)-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850756
(1S,3R,3aR,6aR)-5-(4-chlorophenyl)-1'-[(4-fluorophenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 92538371
(1R,3R,3aR,6aS)-1'-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558616
(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 7353048
(3aR,4R,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 7353045
(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7347176
(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850755
(3aR,4R,8aS,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26897180
(3aS,4R,8aR,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 41035053
(3aR,4R,8aR,8bS)-1'-ethyl-2-(2-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98195779

Frequently Asked Questions

What is the IUPAC name of (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone?
The IUPAC name of (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone (CID 132505467) is (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone.
What is the SMILES notation for (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone?
The canonical SMILES for (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone is O=C1CC2C3C(=O)N(c4ccc(F)cc4)C(=O)C3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)N2N1.
What is the InChIKey of (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone?
The InChIKey is BEPSYLHQWOIKID-WBTWJIFMSA-N. The full InChI is InChI=1S/C28H21FN4O4/c29-17-10-12-18(13-11-17)32-25(35)23-21-14-22(34)30-33(21)28(24(23)26(32)36)19-8-4-5-9-20(19)31(27(28)37)15-16-6-2-1-3-7-16/h1-13,21,23-24H,14-15H2,(H,30,34)/t21?,23?,24?,28-/m0/s1.
What are the key properties of (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone?
(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone has a molecular weight of 496.50 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone is sourced from PubChem (CID 132505467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).