4-[8-[(3-fluoro-2-pyridinyl)-(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

C27H26FN5O3 — CID 130319919

IUPAC4-[8-[(3-fluoro-2-pyridinyl)-(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(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C27H26FN5O3/c1-15-23(16(2)36-32-15)18-13-21-24(30-14-18)19-6-7-22(34-3)31-27(19)33(21)26(17-8-11-35-12-9-17)25-20(28)5-4-10-29-25/h4-7,10,13-14,17,26H,8-9,11-12H2,1-3H3
InChIKeyNWHYVGJPKIRVNB-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.42
Rot. Bonds5

About 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 130319919) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 CID130319919
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name4-[8-[(3-fluoro-2-pyridinyl)-(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(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C27H26FN5O3/c1-15-23(16(2)36-32-15)18-13-21-24(30-14-18)19-6-7-22(34-3)31-27(19)33(21)26(17-8-11-35-12-9-17)25-20(28)5-4-10-29-25/h4-7,10,13-14,17,26H,8-9,11-12H2,1-3H3
InChIKeyNWHYVGJPKIRVNB-UHFFFAOYSA-N
XLogP5.42
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 130319919) is 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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(c3ncccc3F)C3CCOCC3)c2n1.
What is the InChIKey of 4-[8-[(3-fluoro-2-pyridinyl)-(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 NWHYVGJPKIRVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-15-23(16(2)36-32-15)18-13-21-24(30-14-18)19-6-7-22(34-3)31-27(19)33(21)26(17-8-11-35-12-9-17)25-20(28)5-4-10-29-25/h4-7,10,13-14,17,26H,8-9,11-12H2,1-3H3.
What are the key properties of 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 487.54 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3-fluoro-2-pyridinyl)-(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 130319919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).