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

C22H23ClFN3O5 — CID 59344759

IUPAC(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESCN1CCC[C@@H](CO)n2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC3)C1=O
InChIInChI=1S/C22H23ClFN3O5/c1-25-7-2-3-13(11-28)27-18(21(25)31)14-6-8-26(20(30)17(14)19(29)22(27)32)10-12-4-5-16(24)15(23)9-12/h4-5,9,13,28-29H,2-3,6-8,10-11H2,1H3/t13-/m0/s1
InChIKeyDNUAHJLXOLXWRS-ZDUSSCGKSA-N
MW463.89 g/mol
LogP1.94
Rot. Bonds3

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

(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (PubChem CID 59344759) has the molecular formula C22H23ClFN3O5 and a molecular weight of 463.89 g/mol. Its IUPAC name is (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.

Molecular Properties

Compound Name(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
PubChem CID59344759
Molecular FormulaC22H23ClFN3O5
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESCN1CCC[C@@H](CO)n2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC3)C1=O
InChIInChI=1S/C22H23ClFN3O5/c1-25-7-2-3-13(11-28)27-18(21(25)31)14-6-8-26(20(30)17(14)19(29)22(27)32)10-12-4-5-16(24)15(23)9-12/h4-5,9,13,28-29H,2-3,6-8,10-11H2,1H3/t13-/m0/s1
InChIKeyDNUAHJLXOLXWRS-ZDUSSCGKSA-N
XLogP1.94
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-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 (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The IUPAC name of (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (CID 59344759) is (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.
What is the SMILES notation for (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The canonical SMILES for (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is CN1CCC[C@@H](CO)n2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC3)C1=O.
What is the InChIKey of (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The InChIKey is DNUAHJLXOLXWRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClFN3O5/c1-25-7-2-3-13(11-28)27-18(21(25)31)14-6-8-26(20(30)17(14)19(29)22(27)32)10-12-4-5-16(24)15(23)9-12/h4-5,9,13,28-29H,2-3,6-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione has a molecular weight of 463.89 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is sourced from PubChem (CID 59344759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).