4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C28H27FN4O3 — CID 130320031

IUPAC4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C28H27FN4O3/c1-16-25(17(2)36-32-16)19-14-23-26(30-15-19)21-8-9-24(34-3)31-28(21)33(23)27(18-10-12-35-13-11-18)20-6-4-5-7-22(20)29/h4-9,14-15,18,27H,10-13H2,1-3H3
InChIKeyISEMTCDONCIJLX-UHFFFAOYSA-N
MW486.55 g/mol
LogP6.02
Rot. Bonds5

About 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130320031) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID130320031
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C28H27FN4O3/c1-16-25(17(2)36-32-16)19-14-23-26(30-15-19)21-8-9-24(34-3)31-28(21)33(23)27(18-10-12-35-13-11-18)20-6-4-5-7-22(20)29/h4-9,14-15,18,27H,10-13H2,1-3H3
InChIKeyISEMTCDONCIJLX-UHFFFAOYSA-N
XLogP6.02
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (CID 130320031) is 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1.
What is the InChIKey of 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ISEMTCDONCIJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-16-25(17(2)36-32-16)19-14-23-26(30-15-19)21-8-9-24(34-3)31-28(21)33(23)27(18-10-12-35-13-11-18)20-6-4-5-7-22(20)29/h4-9,14-15,18,27H,10-13H2,1-3H3.
What are the key properties of 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 486.55 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130320031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).