(1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol

C17H15F3N2O — CID 59397218

IUPAC(1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
SMILESO[C@H]1C(C(F)(F)F)=C2c3ccc4[nH]cnc4c3C[C@@]23CC[C@H]1C3
InChIInChI=1S/C17H15F3N2O/c18-17(19,20)13-12-9-1-2-11-14(22-7-21-11)10(9)6-16(12)4-3-8(5-16)15(13)23/h1-2,7-8,15,23H,3-6H2,(H,21,22)/t8-,15+,16-/m0/s1
InChIKeyDFCOMLYZUDKONM-KHQRDOKYSA-N
MW320.31 g/mol
LogP3.60
Rot. Bonds

About (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol

(1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol (PubChem CID 59397218) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol.

Molecular Properties

Compound Name(1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
PubChem CID59397218
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name(1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
SMILESO[C@H]1C(C(F)(F)F)=C2c3ccc4[nH]cnc4c3C[C@@]23CC[C@H]1C3
InChIInChI=1S/C17H15F3N2O/c18-17(19,20)13-12-9-1-2-11-14(22-7-21-11)10(9)6-16(12)4-3-8(5-16)15(13)23/h1-2,7-8,15,23H,3-6H2,(H,21,22)/t8-,15+,16-/m0/s1
InChIKeyDFCOMLYZUDKONM-KHQRDOKYSA-N
XLogP3.60
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
The IUPAC name of (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol (CID 59397218) is (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol.
What is the SMILES notation for (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
The canonical SMILES for (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol is O[C@H]1C(C(F)(F)F)=C2c3ccc4[nH]cnc4c3C[C@@]23CC[C@H]1C3.
What is the InChIKey of (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
The InChIKey is DFCOMLYZUDKONM-KHQRDOKYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c18-17(19,20)13-12-9-1-2-11-14(22-7-21-11)10(9)6-16(12)4-3-8(5-16)15(13)23/h1-2,7-8,15,23H,3-6H2,(H,21,22)/t8-,15+,16-/m0/s1.
What are the key properties of (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
(1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol has a molecular weight of 320.31 g/mol, XLogP of 3.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,15S)-13-(trifluoromethyl)-5,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol is sourced from PubChem (CID 59397218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).