1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol

C24H30FN3O — CID 71277088

IUPAC1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol
SMILESCC(O)(CN1c2ccc(CF)nc2C2C3CCCCN3CCC21)c1ccccc1
InChIInChI=1S/C24H30FN3O/c1-24(29,17-7-3-2-4-8-17)16-28-20-12-14-27-13-6-5-9-19(27)22(20)23-21(28)11-10-18(15-25)26-23/h2-4,7-8,10-11,19-20,22,29H,5-6,9,12-16H2,1H3
InChIKeyBMPNUYXGMUEWLC-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.99
Rot. Bonds4

About 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol

1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol (PubChem CID 71277088) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol
PubChem CID71277088
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol
SMILESCC(O)(CN1c2ccc(CF)nc2C2C3CCCCN3CCC21)c1ccccc1
InChIInChI=1S/C24H30FN3O/c1-24(29,17-7-3-2-4-8-17)16-28-20-12-14-27-13-6-5-9-19(27)22(20)23-21(28)11-10-18(15-25)26-23/h2-4,7-8,10-11,19-20,22,29H,5-6,9,12-16H2,1H3
InChIKeyBMPNUYXGMUEWLC-UHFFFAOYSA-N
XLogP3.99
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-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-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol?
The IUPAC name of 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol (CID 71277088) is 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol.
What is the SMILES notation for 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol?
The canonical SMILES for 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol is CC(O)(CN1c2ccc(CF)nc2C2C3CCCCN3CCC21)c1ccccc1.
What is the InChIKey of 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol?
The InChIKey is BMPNUYXGMUEWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-24(29,17-7-3-2-4-8-17)16-28-20-12-14-27-13-6-5-9-19(27)22(20)23-21(28)11-10-18(15-25)26-23/h2-4,7-8,10-11,19-20,22,29H,5-6,9,12-16H2,1H3.
What are the key properties of 1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol?
1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol has a molecular weight of 395.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-12(17),13,15-trien-11-yl]-2-phenylpropan-2-ol is sourced from PubChem (CID 71277088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).