(1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol

C17H14F4N2O — CID 24992292

IUPAC(1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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]ncc4c3[C@H](F)[C@@]23CC[C@@H]1C3
InChIInChI=1S/C17H14F4N2O/c18-15-11-8(1-2-10-9(11)6-22-23-10)12-13(17(19,20)21)14(24)7-3-4-16(12,15)5-7/h1-2,6-7,14-15,24H,3-5H2,(H,22,23)/t7-,14+,15+,16-/m1/s1
InChIKeyNDDVFXDRXFKEAV-GSXINXAQSA-N
MW338.30 g/mol
LogP4.06
Rot. Bonds

About (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol

(1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol (PubChem CID 24992292) has the molecular formula C17H14F4N2O and a molecular weight of 338.30 g/mol. Its IUPAC name is (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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(1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
PubChem CID24992292
Molecular FormulaC17H14F4N2O
Molecular Weight338.30 g/mol
Exact Mass338.10
IUPAC Name(1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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]ncc4c3[C@H](F)[C@@]23CC[C@@H]1C3
InChIInChI=1S/C17H14F4N2O/c18-15-11-8(1-2-10-9(11)6-22-23-10)12-13(17(19,20)21)14(24)7-3-4-16(12,15)5-7/h1-2,6-7,14-15,24H,3-5H2,(H,22,23)/t7-,14+,15+,16-/m1/s1
InChIKeyNDDVFXDRXFKEAV-GSXINXAQSA-N
XLogP4.06
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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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Related Compounds

(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
(1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
CID 67110656
(10R)-10-fluoro-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazole
CID 143519590
(7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol
CID 89339998
(1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene
CID 67110676
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
3-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]pentan-3-amine
CID 54669968
7-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydro-3H-cyclohepta[e]indazol-6-one
CID 166930970
2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propan-2-amine;trihydrochloride
CID 23134645
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
4-cyclopropyl-5-methylsulfanyl-1H-indazole
CID 167157837
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843

Frequently Asked Questions

What is the IUPAC name of (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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 (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol (CID 24992292) is (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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 (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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 (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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]ncc4c3[C@H](F)[C@@]23CC[C@@H]1C3.
What is the InChIKey of (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
The InChIKey is NDDVFXDRXFKEAV-GSXINXAQSA-N. The full InChI is InChI=1S/C17H14F4N2O/c18-15-11-8(1-2-10-9(11)6-22-23-10)12-13(17(19,20)21)14(24)7-3-4-16(12,15)5-7/h1-2,6-7,14-15,24H,3-5H2,(H,22,23)/t7-,14+,15+,16-/m1/s1.
What are the key properties of (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
(1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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 338.30 g/mol, XLogP of 4.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-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 24992292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).