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

C39H43F3N4 — CID 160956547

IUPAC7-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
SMILESCc1ccc2[nH]c3c(c2c1)CN1CCC3CC1.Cc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C2CCN(CC2)C1
InChIInChI=1S/C24H25F3N2.C15H18N2/c1-16-5-6-22-20(13-16)21-15-28-10-8-18(9-11-28)23(21)29(22)12-7-17-3-2-4-19(14-17)24(25,26)27;1-10-2-3-14-12(8-10)13-9-17-6-4-11(5-7-17)15(13)16-14/h2-6,13-14,18H,7-12,15H2,1H3;2-3,8,11,16H,4-7,9H2,1H3
InChIKeySWLQTRAFNQJGGD-UHFFFAOYSA-N
MW624.80 g/mol
LogP9.07
Rot. Bonds3

About 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

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 (PubChem CID 160956547) has the molecular formula C39H43F3N4 and a molecular weight of 624.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID160956547
Molecular FormulaC39H43F3N4
Molecular Weight624.80 g/mol
Exact Mass624.34
IUPAC Name7-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
SMILESCc1ccc2[nH]c3c(c2c1)CN1CCC3CC1.Cc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C2CCN(CC2)C1
InChIInChI=1S/C24H25F3N2.C15H18N2/c1-16-5-6-22-20(13-16)21-15-28-10-8-18(9-11-28)23(21)29(22)12-7-17-3-2-4-19(14-17)24(25,26)27;1-10-2-3-14-12(8-10)13-9-17-6-4-11(5-7-17)15(13)16-14/h2-6,13-14,18H,7-12,15H2,1H3;2-3,8,11,16H,4-7,9H2,1H3
InChIKeySWLQTRAFNQJGGD-UHFFFAOYSA-N
XLogP9.07
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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
(1S)-7-methyl-3,12-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 124581684
3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-indole
CID 67753310
(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67543713
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
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
2-ethyl-3,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51030754
9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 144579435
N-[2-[4-(2-aminobenzimidazol-1-yl)piperidine-1-carbonyl]-5-methyl-1H-indol-3-yl]-3-(trifluoromethyl)benzamide
CID 143687487
1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one
CID 67881191
2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-3-ol
CID 141242897
ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 143798800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2[nH]c3c(c2c1)CN1CCC3CC1.Cc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C2CCN(CC2)C1.
What is the InChIKey of 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?
The InChIKey is SWLQTRAFNQJGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2.C15H18N2/c1-16-5-6-22-20(13-16)21-15-28-10-8-18(9-11-28)23(21)29(22)12-7-17-3-2-4-19(14-17)24(25,26)27;1-10-2-3-14-12(8-10)13-9-17-6-4-11(5-7-17)15(13)16-14/h2-6,13-14,18H,7-12,15H2,1H3;2-3,8,11,16H,4-7,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 624.80 g/mol, XLogP of 9.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160956547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).