(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

C21H21F3N2O — CID 10022282

IUPAC(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
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O/c1-27-14-2-3-15(18(10-14)21(22,23)24)13-8-12-5-7-26-19-4-6-25-11-17(19)16(9-13)20(12)26/h2-3,8-10,17,19,25H,4-7,11H2,1H3/t17-,19-/m0/s1
InChIKeyIYMNLEHAOXOZRV-HKUYNNGSSA-N
MW374.41 g/mol
LogP4.20
Rot. Bonds2

About (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

(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 (PubChem CID 10022282) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10022282
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(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
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O/c1-27-14-2-3-15(18(10-14)21(22,23)24)13-8-12-5-7-26-19-4-6-25-11-17(19)16(9-13)20(12)26/h2-3,8-10,17,19,25H,4-7,11H2,1H3/t17-,19-/m0/s1
InChIKeyIYMNLEHAOXOZRV-HKUYNNGSSA-N
XLogP4.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

[2-(2,3-Dihydro-1H-indol-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10712859
CID 59012632
CID 59012632
(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
(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
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-methoxy-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-methoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene (CID 10022282) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is IYMNLEHAOXOZRV-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-27-14-2-3-15(18(10-14)21(22,23)24)13-8-12-5-7-26-19-4-6-25-11-17(19)16(9-13)20(12)26/h2-3,8-10,17,19,25H,4-7,11H2,1H3/t17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.41 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10022282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).