3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H18FN5O2 — CID 46198541

IUPAC3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cc(OC(C)C)ccc4F)n3c2n1
InChIInChI=1S/C19H18FN5O2/c1-10(2)27-12-5-6-14(20)13(9-12)18-21-11(3)17-24-23-15-7-8-16(26-4)22-19(15)25(17)18/h5-10H,1-4H3
InChIKeyRKUIPXGCZJXODZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.58
Rot. Bonds4

About 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46198541) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46198541
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cc(OC(C)C)ccc4F)n3c2n1
InChIInChI=1S/C19H18FN5O2/c1-10(2)27-12-5-6-14(20)13(9-12)18-21-11(3)17-24-23-15-7-8-16(26-4)22-19(15)25(17)18/h5-10H,1-4H3
InChIKeyRKUIPXGCZJXODZ-UHFFFAOYSA-N
XLogP3.58
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46198541) is 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nnc3c(C)nc(-c4cc(OC(C)C)ccc4F)n3c2n1.
What is the InChIKey of 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is RKUIPXGCZJXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-10(2)27-12-5-6-14(20)13(9-12)18-21-11(3)17-24-23-15-7-8-16(26-4)22-19(15)25(17)18/h5-10H,1-4H3.
What are the key properties of 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 367.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-propan-2-yloxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 46198541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).