(10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

C22H23F3N2O — CID 10221866

IUPAC(10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@H]2CNCC[C@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-28-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-27-20-6-7-26-12-18(20)17(10-14)21(13)27/h4-5,9-11,18,20,26H,2-3,6-8,12H2,1H3/t18-,20-/m1/s1
InChIKeyYLYUXVJVGYRALA-UYAOXDASSA-N
MW388.43 g/mol
LogP4.59
Rot. Bonds2

About (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

(10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (PubChem CID 10221866) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.

Molecular Properties

Compound Name(10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
PubChem CID10221866
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@H]2CNCC[C@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-28-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-27-20-6-7-26-12-18(20)17(10-14)21(13)27/h4-5,9-11,18,20,26H,2-3,6-8,12H2,1H3/t18-,20-/m1/s1
InChIKeyYLYUXVJVGYRALA-UYAOXDASSA-N
XLogP4.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene with MolForge

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Related Compounds

(11R,16S)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20627684
(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 69433292
3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 22021760
2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde
CID 87832988
11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid
CID 22021845
(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 69433357
(10S,15R)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 10269804
(11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21107508
7-(4-methoxy-2-methylphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-triene
CID 23498553
tert-butyl (10R,15S)-7-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541963
(4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 69325344
(11S,16R)-3-(2,4-dimethylphenyl)-7λ4-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7-oxide
CID 59922320

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The IUPAC name of (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (CID 10221866) is (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.
What is the SMILES notation for (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The canonical SMILES for (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is COc1ccc(-c2cc3c4c(c2)[C@H]2CNCC[C@H]2N4CCC3)c(C(F)(F)F)c1.
What is the InChIKey of (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The InChIKey is YLYUXVJVGYRALA-UYAOXDASSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-28-15-4-5-16(19(11-15)22(23,24)25)14-9-13-3-2-8-27-20-6-7-26-12-18(20)17(10-14)21(13)27/h4-5,9-11,18,20,26H,2-3,6-8,12H2,1H3/t18-,20-/m1/s1.
What are the key properties of (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
(10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene has a molecular weight of 388.43 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is sourced from PubChem (CID 10221866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).