2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole

C23H17FN6O2 — CID 130399593

IUPAC2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole
SMILESCc1coc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C23H17FN6O2/c1-14-11-32-23(26-14)21-19-10-29-20(12-31-16-5-3-2-4-6-16)27-28-22(29)17-9-15(24)7-8-18(17)30(19)13-25-21/h2-9,11,13H,10,12H2,1H3
InChIKeyMFMDMLFGNJNVQJ-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.17
Rot. Bonds4

About 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole

2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole (PubChem CID 130399593) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole
PubChem CID130399593
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole
SMILESCc1coc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C23H17FN6O2/c1-14-11-32-23(26-14)21-19-10-29-20(12-31-16-5-3-2-4-6-16)27-28-22(29)17-9-15(24)7-8-18(17)30(19)13-25-21/h2-9,11,13H,10,12H2,1H3
InChIKeyMFMDMLFGNJNVQJ-UHFFFAOYSA-N
XLogP4.17
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole (CID 130399593) is 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole is Cc1coc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1.
What is the InChIKey of 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole?
The InChIKey is MFMDMLFGNJNVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-14-11-32-23(26-14)21-19-10-29-20(12-31-16-5-3-2-4-6-16)27-28-22(29)17-9-15(24)7-8-18(17)30(19)13-25-21/h2-9,11,13H,10,12H2,1H3.
What are the key properties of 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole?
2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole has a molecular weight of 428.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-fluoro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 130399593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).