(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene

C23H25F3N2O — CID 10092507

IUPAC(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O/c1-13(2)29-16-3-4-17(20(11-16)23(24,25)26)15-9-14-6-8-28-21-5-7-27-12-19(21)18(10-15)22(14)28/h3-4,9-11,13,19,21,27H,5-8,12H2,1-2H3/t19-,21-/m0/s1
InChIKeyAZVLMBLSTRABQK-FPOVZHCZSA-N
MW402.46 g/mol
LogP4.98
Rot. Bonds3

About (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene

(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene (PubChem CID 10092507) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene.

Molecular Properties

Compound Name(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
PubChem CID10092507
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O/c1-13(2)29-16-3-4-17(20(11-16)23(24,25)26)15-9-14-6-8-28-21-5-7-27-12-19(21)18(10-15)22(14)28/h3-4,9-11,13,19,21,27H,5-8,12H2,1-2H3/t19-,21-/m0/s1
InChIKeyAZVLMBLSTRABQK-FPOVZHCZSA-N
XLogP4.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene with MolForge

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Related Compounds

CID 59012632
CID 59012632
8-(Cyclopentylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 21952600
(2R,7S)-13-[4-methoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10022282
(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 10069686
(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10087625
tert-butyl (6aS,10aR)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b] pyrrolo[3,2, l-hi]indole-9(6aH)-carboxylate
CID 10322667
tert-butyl (6aS,10aR)-2-(5-fluoro-4-methoxy-2-methylphenyl)-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10388444
tert-butyl (6aS,10aR)-2-[4-isopropoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10391360
(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 10410444
(2R,7S)-13-(5-fluoro-4-methoxy-2-methylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10427257
tert-butyl (6aS,10aR)-2-[4-ethoxy-2-(trifluoromethyl)phenyl]4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10435595
(11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 10450674

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The IUPAC name of (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene (CID 10092507) is (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene.
What is the SMILES notation for (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The canonical SMILES for (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene is CC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1.
What is the InChIKey of (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The InChIKey is AZVLMBLSTRABQK-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-13(2)29-16-3-4-17(20(11-16)23(24,25)26)15-9-14-6-8-28-21-5-7-27-12-19(21)18(10-15)22(14)28/h3-4,9-11,13,19,21,27H,5-8,12H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene has a molecular weight of 402.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene is sourced from PubChem (CID 10092507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).