7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

C23H24F3N3 — CID 45380666

IUPAC7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)C2CCN(CC2)C1
InChIInChI=1S/C23H24F3N3/c1-15-2-4-20-18(12-15)19-14-28-9-7-17(8-10-28)22(19)29(20)11-6-16-3-5-21(27-13-16)23(24,25)26/h2-5,12-13,17H,6-11,14H2,1H3
InChIKeyDDMVZAVSTDMVQZ-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.30
Rot. Bonds3

About 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (PubChem CID 45380666) has the molecular formula C23H24F3N3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
PubChem CID45380666
Molecular FormulaC23H24F3N3
Molecular Weight399.46 g/mol
Exact Mass399.19
IUPAC Name7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)C2CCN(CC2)C1
InChIInChI=1S/C23H24F3N3/c1-15-2-4-20-18(12-15)19-14-28-9-7-17(8-10-28)22(19)29(20)11-6-16-3-5-21(27-13-16)23(24,25)26/h2-5,12-13,17H,6-11,14H2,1H3
InChIKeyDDMVZAVSTDMVQZ-UHFFFAOYSA-N
XLogP5.30
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 45380570
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
7-methyl-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene;7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 160956547
ethyl 2-(7-methyl-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-3-yl)acetate
CID 91392559
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
9-[2-(6-methyl-3-pyridinyl)ethyl]-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 67545588
(1S,11R)-9-[2-(6-chloro-3-pyridinyl)ethyl]-5-methyl-9,13-diazapentacyclo[11.3.1.111,15.02,10.03,8]octadeca-2(10),3(8),4,6-tetraene
CID 91277294
methane;8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene
CID 158184321
7-methyl-3-quinolin-2-yl-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 45381395
9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 144579435
4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol
CID 59368223
5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46208274

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (CID 45380666) is 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is Cc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)C2CCN(CC2)C1.
What is the InChIKey of 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The InChIKey is DDMVZAVSTDMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3/c1-15-2-4-20-18(12-15)19-14-28-9-7-17(8-10-28)22(19)29(20)11-6-16-3-5-21(27-13-16)23(24,25)26/h2-5,12-13,17H,6-11,14H2,1H3.
What are the key properties of 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene has a molecular weight of 399.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 45380666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).