4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

C23H17FN6O — CID 163482791

IUPAC4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C)c4)co3)ncn1-2
InChIInChI=1S/C23H17FN6O/c1-13-3-6-19-20(7-13)30-16(10-26-28-30)9-21-22(25-12-29(19)21)23-27-18(11-31-23)15-4-5-17(24)14(2)8-15/h3-8,10-12H,9H2,1-2H3
InChIKeyLWBVGZCTPKGXKL-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.44
Rot. Bonds2

About 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (PubChem CID 163482791) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
PubChem CID163482791
Molecular FormulaC23H17FN6O
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC Name4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C)c4)co3)ncn1-2
InChIInChI=1S/C23H17FN6O/c1-13-3-6-19-20(7-13)30-16(10-26-28-30)9-21-22(25-12-29(19)21)23-27-18(11-31-23)15-4-5-17(24)14(2)8-15/h3-8,10-12H,9H2,1-2H3
InChIKeyLWBVGZCTPKGXKL-UHFFFAOYSA-N
XLogP4.44
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (CID 163482791) is 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is Cc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C)c4)co3)ncn1-2.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The InChIKey is LWBVGZCTPKGXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O/c1-13-3-6-19-20(7-13)30-16(10-26-28-30)9-21-22(25-12-29(19)21)23-27-18(11-31-23)15-4-5-17(24)14(2)8-15/h3-8,10-12H,9H2,1-2H3.
What are the key properties of 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole has a molecular weight of 412.43 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is sourced from PubChem (CID 163482791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).