tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C25H27FN4O2 — CID 118274265

IUPACtert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1Cc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)30-11-8-15(9-12-30)22-19-14-29(4)20-6-5-16(26)13-18(20)17-7-10-27-23(28-22)21(17)19/h5-8,10,13H,9,11-12,14H2,1-4H3,(H,27,28)
InChIKeyLERVWHIVIHRSPH-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.34
Rot. Bonds1

About tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118274265) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118274265
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1Cc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)30-11-8-15(9-12-30)22-19-14-29(4)20-6-5-16(26)13-18(20)17-7-10-27-23(28-22)21(17)19/h5-8,10,13H,9,11-12,14H2,1-4H3,(H,27,28)
InChIKeyLERVWHIVIHRSPH-UHFFFAOYSA-N
XLogP5.34
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118274265) is tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CN1Cc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21.
What is the InChIKey of tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LERVWHIVIHRSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)30-11-8-15(9-12-30)22-19-14-29(4)20-6-5-16(26)13-18(20)17-7-10-27-23(28-22)21(17)19/h5-8,10,13H,9,11-12,14H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118274265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).