5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione

C22H23ClFN3O4 — CID 54714200

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESCC1CCCN(C)C(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C22H23ClFN3O4/c1-12-4-3-8-25(2)21(30)18-14-7-9-26(11-13-5-6-16(24)15(23)10-13)20(29)17(14)19(28)22(31)27(12)18/h5-6,10,12,28H,3-4,7-9,11H2,1-2H3
InChIKeyDILPDYSWCFVXAN-UHFFFAOYSA-N
MW447.89 g/mol
LogP2.97
Rot. Bonds2

About 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (PubChem CID 54714200) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
PubChem CID54714200
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESCC1CCCN(C)C(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C22H23ClFN3O4/c1-12-4-3-8-25(2)21(30)18-14-7-9-26(11-13-5-6-16(24)15(23)10-13)20(29)17(14)19(28)22(31)27(12)18/h5-6,10,12,28H,3-4,7-9,11H2,1-2H3
InChIKeyDILPDYSWCFVXAN-UHFFFAOYSA-N
XLogP2.97
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (CID 54714200) is 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is CC1CCCN(C)C(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The InChIKey is DILPDYSWCFVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-12-4-3-8-25(2)21(30)18-14-7-9-26(11-13-5-6-16(24)15(23)10-13)20(29)17(14)19(28)22(31)27(12)18/h5-6,10,12,28H,3-4,7-9,11H2,1-2H3.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione has a molecular weight of 447.89 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11,15-dimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is sourced from PubChem (CID 54714200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).