1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol

C23H24F4N4O — CID 71007692

IUPAC1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)(Cn1c2c(c3nc(CF)ncc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F4N4O/c1-22(32,14-4-6-15(7-5-14)23(25,26)27)13-31-17-8-10-30-9-2-3-16(30)20(17)21-18(31)12-28-19(11-24)29-21/h4-7,12,16,32H,2-3,8-11,13H2,1H3
InChIKeyRPTNMFOBHTYYAQ-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.52
Rot. Bonds4

About 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol

1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 71007692) has the molecular formula C23H24F4N4O and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID71007692
Molecular FormulaC23H24F4N4O
Molecular Weight448.46 g/mol
Exact Mass448.19
IUPAC Name1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)(Cn1c2c(c3nc(CF)ncc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F4N4O/c1-22(32,14-4-6-15(7-5-14)23(25,26)27)13-31-17-8-10-30-9-2-3-16(30)20(17)21-18(31)12-28-19(11-24)29-21/h4-7,12,16,32H,2-3,8-11,13H2,1H3
InChIKeyRPTNMFOBHTYYAQ-UHFFFAOYSA-N
XLogP4.52
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 71007692) is 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol is CC(O)(Cn1c2c(c3nc(CF)ncc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is RPTNMFOBHTYYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O/c1-22(32,14-4-6-15(7-5-14)23(25,26)27)13-31-17-8-10-30-9-2-3-16(30)20(17)21-18(31)12-28-19(11-24)29-21/h4-7,12,16,32H,2-3,8-11,13H2,1H3.
What are the key properties of 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 448.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-(fluoromethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 71007692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).