12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C24H27FN4 — CID 177208130

IUPAC12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCN2c3c(cccc31)C1CN(CCc3c[nH]c4ccc(F)cc34)CCC12
InChIInChI=1S/C24H27FN4/c1-27-11-12-29-22-8-10-28(15-20(22)18-3-2-4-23(27)24(18)29)9-7-16-14-26-21-6-5-17(25)13-19(16)21/h2-6,13-14,20,22,26H,7-12,15H2,1H3
InChIKeyIQUWWISVQREUGO-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.98
Rot. Bonds3

About 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 177208130) has the molecular formula C24H27FN4 and a molecular weight of 390.51 g/mol. Its IUPAC name is 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID177208130
Molecular FormulaC24H27FN4
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC Name12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCN2c3c(cccc31)C1CN(CCc3c[nH]c4ccc(F)cc34)CCC12
InChIInChI=1S/C24H27FN4/c1-27-11-12-29-22-8-10-28(15-20(22)18-3-2-4-23(27)24(18)29)9-7-16-14-26-21-6-5-17(25)13-19(16)21/h2-6,13-14,20,22,26H,7-12,15H2,1H3
InChIKeyIQUWWISVQREUGO-UHFFFAOYSA-N
XLogP3.98
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene with MolForge

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Related Compounds

(10R,15S)-12-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 171835627
12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 174266952
(10R)-12-[3-(4-fluorophenoxy)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 70253794
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
2-[2-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]benzonitrile
CID 171835643
(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 162421364
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-3-carbonitrile
CID 170040522
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795
12-(1-benzofuran-4-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208377
(10R,15S)-12-(1-benzofuran-4-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208568
4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208606
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127

Frequently Asked Questions

What is the IUPAC name of 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 177208130) is 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CN1CCN2c3c(cccc31)C1CN(CCc3c[nH]c4ccc(F)cc34)CCC12.
What is the InChIKey of 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is IQUWWISVQREUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4/c1-27-11-12-29-22-8-10-28(15-20(22)18-3-2-4-23(27)24(18)29)9-7-16-14-26-21-6-5-17(25)13-19(16)21/h2-6,13-14,20,22,26H,7-12,15H2,1H3.
What are the key properties of 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 390.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 177208130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).