5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

C20H21ClFN3O3 — CID 54692389

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
SMILESCCN1C(=O)c2c(O)c3c(n2CC1C)CCN(Cc1ccc(F)c(Cl)c1)C3=O
InChIInChI=1S/C20H21ClFN3O3/c1-3-24-11(2)9-25-15-6-7-23(10-12-4-5-14(22)13(21)8-12)19(27)16(15)18(26)17(25)20(24)28/h4-5,8,11,26H,3,6-7,9-10H2,1-2H3
InChIKeyIQHPGRAWKWEYMT-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.05
Rot. Bonds3

About 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione (PubChem CID 54692389) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
PubChem CID54692389
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
SMILESCCN1C(=O)c2c(O)c3c(n2CC1C)CCN(Cc1ccc(F)c(Cl)c1)C3=O
InChIInChI=1S/C20H21ClFN3O3/c1-3-24-11(2)9-25-15-6-7-23(10-12-4-5-14(22)13(21)8-12)19(27)16(15)18(26)17(25)20(24)28/h4-5,8,11,26H,3,6-7,9-10H2,1-2H3
InChIKeyIQHPGRAWKWEYMT-UHFFFAOYSA-N
XLogP3.05
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione (CID 54692389) is 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione is CCN1C(=O)c2c(O)c3c(n2CC1C)CCN(Cc1ccc(F)c(Cl)c1)C3=O.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The InChIKey is IQHPGRAWKWEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-3-24-11(2)9-25-15-6-7-23(10-12-4-5-14(22)13(21)8-12)19(27)16(15)18(26)17(25)20(24)28/h4-5,8,11,26H,3,6-7,9-10H2,1-2H3.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione has a molecular weight of 405.86 g/mol, XLogP of 3.05, 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-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione is sourced from PubChem (CID 54692389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).