11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione

C20H18FN7O3 — CID 50830372

IUPAC11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione
SMILESCc1noc(C)c1Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc3n2c1=O
InChIInChI=1S/C20H18FN7O3/c1-11-15(12(2)31-24-11)9-27-20(30)28-16-10-25(3)22-17(16)18(29)26(19(28)23-27)8-13-4-6-14(21)7-5-13/h4-7,10H,8-9H2,1-3H3
InChIKeyCVMIRBHUJHTAGP-UHFFFAOYSA-N
MW423.41 g/mol
LogP1.38
Rot. Bonds4

About 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione

11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione (PubChem CID 50830372) has the molecular formula C20H18FN7O3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione.

Molecular Properties

Compound Name11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione
PubChem CID50830372
Molecular FormulaC20H18FN7O3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione
SMILESCc1noc(C)c1Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc3n2c1=O
InChIInChI=1S/C20H18FN7O3/c1-11-15(12(2)31-24-11)9-27-20(30)28-16-10-25(3)22-17(16)18(29)26(19(28)23-27)8-13-4-6-14(21)7-5-13/h4-7,10H,8-9H2,1-3H3
InChIKeyCVMIRBHUJHTAGP-UHFFFAOYSA-N
XLogP1.38
TPSA105.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione?
The IUPAC name of 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione (CID 50830372) is 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione.
What is the SMILES notation for 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione?
The canonical SMILES for 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione is Cc1noc(C)c1Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc3n2c1=O.
What is the InChIKey of 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione?
The InChIKey is CVMIRBHUJHTAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O3/c1-11-15(12(2)31-24-11)9-27-20(30)28-16-10-25(3)22-17(16)18(29)26(19(28)23-27)8-13-4-6-14(21)7-5-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione?
11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione has a molecular weight of 423.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-4-methyl-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7,12-dione is sourced from PubChem (CID 50830372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).