5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione

C21H21ClFN3O3 — CID 54685910

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione
SMILESCCN1CC2(CC2)n2c3c(c(O)c2C1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C21H21ClFN3O3/c1-2-24-11-21(6-7-21)26-15-5-8-25(10-12-3-4-14(23)13(22)9-12)19(28)16(15)18(27)17(26)20(24)29/h3-4,9,27H,2,5-8,10-11H2,1H3
InChIKeyKZRVOIIYEJXVGF-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.15
Rot. Bonds3

About 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione

5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione (PubChem CID 54685910) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione
PubChem CID54685910
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione
SMILESCCN1CC2(CC2)n2c3c(c(O)c2C1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C21H21ClFN3O3/c1-2-24-11-21(6-7-21)26-15-5-8-25(10-12-3-4-14(23)13(22)9-12)19(28)16(15)18(27)17(26)20(24)29/h3-4,9,27H,2,5-8,10-11H2,1H3
InChIKeyKZRVOIIYEJXVGF-UHFFFAOYSA-N
XLogP3.15
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione (CID 54685910) is 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione is CCN1CC2(CC2)n2c3c(c(O)c2C1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione?
The InChIKey is KZRVOIIYEJXVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-2-24-11-21(6-7-21)26-15-5-8-25(10-12-3-4-14(23)13(22)9-12)19(28)16(15)18(27)17(26)20(24)29/h3-4,9,27H,2,5-8,10-11H2,1H3.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione?
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione has a molecular weight of 417.87 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione is sourced from PubChem (CID 54685910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).