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

C18H17Cl2N3O3 — CID 54692335

IUPAC11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
SMILESCN1CCc2c(c(O)c3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3=O)C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-21-5-4-13-14(17(21)25)16(24)15-18(26)22(6-7-23(13)15)9-10-2-3-11(19)12(20)8-10/h2-3,8,24H,4-7,9H2,1H3
InChIKeySQSGGWGZQQYCON-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.78
Rot. Bonds2

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

11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione (PubChem CID 54692335) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione.

Molecular Properties

Compound Name11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
PubChem CID54692335
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
SMILESCN1CCc2c(c(O)c3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3=O)C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-21-5-4-13-14(17(21)25)16(24)15-18(26)22(6-7-23(13)15)9-10-2-3-11(19)12(20)8-10/h2-3,8,24H,4-7,9H2,1H3
InChIKeySQSGGWGZQQYCON-UHFFFAOYSA-N
XLogP2.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-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 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The IUPAC name of 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione (CID 54692335) is 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione.
What is the SMILES notation for 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The canonical SMILES for 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione is CN1CCc2c(c(O)c3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3=O)C1=O.
What is the InChIKey of 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The InChIKey is SQSGGWGZQQYCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-21-5-4-13-14(17(21)25)16(24)15-18(26)22(6-7-23(13)15)9-10-2-3-11(19)12(20)8-10/h2-3,8,24H,4-7,9H2,1H3.
What are the key properties of 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione has a molecular weight of 394.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione is sourced from PubChem (CID 54692335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).