(3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione

C19H21N3O3 — CID 10854564

IUPAC(3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione
SMILESO=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CC(=O)N(Cc1ccccc1)C21CC1
InChIInChI=1S/C19H21N3O3/c23-15-12-21-16(18(25)20-10-4-7-14(20)17(21)24)19(8-9-19)22(15)11-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2/t14-,16-/m0/s1
InChIKeyXRFWFCRUWFVUSV-HOCLYGCPSA-N
MW339.40 g/mol
LogP0.76
Rot. Bonds2

About (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione

(3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione (PubChem CID 10854564) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione.

Molecular Properties

Compound Name(3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione
PubChem CID10854564
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione
SMILESO=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CC(=O)N(Cc1ccccc1)C21CC1
InChIInChI=1S/C19H21N3O3/c23-15-12-21-16(18(25)20-10-4-7-14(20)17(21)24)19(8-9-19)22(15)11-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2/t14-,16-/m0/s1
InChIKeyXRFWFCRUWFVUSV-HOCLYGCPSA-N
XLogP0.76
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
1,12-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,5,7-triene-11,17-dione
CID 21355157
(3S,8aS)-3-methyl-2-[(4-phenylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165428592
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
4'-amino-1'-benzylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,5'-imidazole]-2'-one
CID 82855845
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
2-(1-benzylpiperidin-4-yl)-1'-(2-phenylethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione
CID 10163990
6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
CID 21015002
(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245
2-[(2-chlorophenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3775560

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione?
The IUPAC name of (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione (CID 10854564) is (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione.
What is the SMILES notation for (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione?
The canonical SMILES for (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione is O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CC(=O)N(Cc1ccccc1)C21CC1.
What is the InChIKey of (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione?
The InChIKey is XRFWFCRUWFVUSV-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-15-12-21-16(18(25)20-10-4-7-14(20)17(21)24)19(8-9-19)22(15)11-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2/t14-,16-/m0/s1.
What are the key properties of (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione?
(3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione has a molecular weight of 339.40 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R)-11-benzylspiro[1,7,11-triazatricyclo[7.4.0.03,7]tridecane-10,1'-cyclopropane]-2,8,12-trione is sourced from PubChem (CID 10854564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).