3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene

C44H46FN5 — CID 123665100

IUPAC3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene
SMILESCc1cc2c3c(c1)c1c(n3CC(c3ccc(CCc4cc5c6c(c4)c4c(n6CC(c6ccc(F)cc6)C5)CCN(C)C4)nc3)C2)CCN(C)C1
InChIInChI=1S/C44H46FN5/c1-27-16-31-20-34(24-50-41-12-14-47(2)25-39(41)37(17-27)43(31)50)30-7-11-36(46-22-30)10-4-28-18-32-21-33(29-5-8-35(45)9-6-29)23-49-42-13-15-48(3)26-40(42)38(19-28)44(32)49/h5-9,11,16-19,22,33-34H,4,10,12-15,20-21,23-26H2,1-3H3
InChIKeyUIGINRYCFJOMRY-UHFFFAOYSA-N
MW663.89 g/mol
LogP7.88
Rot. Bonds5

About 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene

3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene (PubChem CID 123665100) has the molecular formula C44H46FN5 and a molecular weight of 663.89 g/mol. Its IUPAC name is 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene.

Molecular Properties

Compound Name3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene
PubChem CID123665100
Molecular FormulaC44H46FN5
Molecular Weight663.89 g/mol
Exact Mass663.37
IUPAC Name3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene
SMILESCc1cc2c3c(c1)c1c(n3CC(c3ccc(CCc4cc5c6c(c4)c4c(n6CC(c6ccc(F)cc6)C5)CCN(C)C4)nc3)C2)CCN(C)C1
InChIInChI=1S/C44H46FN5/c1-27-16-31-20-34(24-50-41-12-14-47(2)25-39(41)37(17-27)43(31)50)30-7-11-36(46-22-30)10-4-28-18-32-21-33(29-5-8-35(45)9-6-29)23-49-42-13-15-48(3)26-40(42)38(19-28)44(32)49/h5-9,11,16-19,22,33-34H,4,10,12-15,20-21,23-26H2,1-3H3
InChIKeyUIGINRYCFJOMRY-UHFFFAOYSA-N
XLogP7.88
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene with MolForge

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Related Compounds

Latrepirdine
CID 197033
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
2,8-dimethyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 621659
8-fluoro-5-(4-fluorophenyl)-2-(4-quinolin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 13900391
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
2-Methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186425
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
3-(4-Fluoro-phenyl)-5-methyl-1-(1-methyl-piperidin-4-yl)-1H-indole
CID 10426286
2,3,4,5-tetrahydro-2,8-dimethyl-5-(2-(pyridin-2-yl)ethyl)-1H-pyrido[4,3-b]indole
CID 44126329
2,8-Dimethyl-5-(2-(pyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 44126330
1-octyl-3-(pyrrolidin-1-ylmethyl)-5-m-tolyl-1H-indole
CID 49783394
1-octyl-3-(piperidin-1-ylmethyl)-5-m-tolyl-1H-indole
CID 49783395

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
The IUPAC name of 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene (CID 123665100) is 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene.
What is the SMILES notation for 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
The canonical SMILES for 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene is Cc1cc2c3c(c1)c1c(n3CC(c3ccc(CCc4cc5c6c(c4)c4c(n6CC(c6ccc(F)cc6)C5)CCN(C)C4)nc3)C2)CCN(C)C1.
What is the InChIKey of 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
The InChIKey is UIGINRYCFJOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46FN5/c1-27-16-31-20-34(24-50-41-12-14-47(2)25-39(41)37(17-27)43(31)50)30-7-11-36(46-22-30)10-4-28-18-32-21-33(29-5-8-35(45)9-6-29)23-49-42-13-15-48(3)26-40(42)38(19-28)44(32)49/h5-9,11,16-19,22,33-34H,4,10,12-15,20-21,23-26H2,1-3H3.
What are the key properties of 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene?
3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene has a molecular weight of 663.89 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[3-(4-fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene is sourced from PubChem (CID 123665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).