1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol

C25H30FN3O2 — CID 71008363

IUPAC1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C25H30FN3O2/c1-25(30,17-6-9-19(31-2)10-7-17)16-29-21-12-14-28-13-4-3-5-20(28)23(21)24-22(29)11-8-18(15-26)27-24/h6-11,20,30H,3-5,12-16H2,1-2H3
InChIKeyBKXVPLPVQWSXAW-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.51
Rot. Bonds5

About 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol

1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol (PubChem CID 71008363) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol
PubChem CID71008363
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C25H30FN3O2/c1-25(30,17-6-9-19(31-2)10-7-17)16-29-21-12-14-28-13-4-3-5-20(28)23(21)24-22(29)11-8-18(15-26)27-24/h6-11,20,30H,3-5,12-16H2,1-2H3
InChIKeyBKXVPLPVQWSXAW-UHFFFAOYSA-N
XLogP4.51
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol?
The IUPAC name of 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol (CID 71008363) is 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1.
What is the InChIKey of 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol?
The InChIKey is BKXVPLPVQWSXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-25(30,17-6-9-19(31-2)10-7-17)16-29-21-12-14-28-13-4-3-5-20(28)23(21)24-22(29)11-8-18(15-26)27-24/h6-11,20,30H,3-5,12-16H2,1-2H3.
What are the key properties of 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol?
1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol has a molecular weight of 423.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 71008363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).