2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide

C25H27F2N5O2 — CID 118274467

IUPAC2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CN1CC=C(c2[nH]c3ncc(F)c4c3c2CN(C)c2ccc(F)cc2-4)CC1
InChIInChI=1S/C25H27F2N5O2/c1-30(9-10-33)21(34)14-32-7-5-15(6-8-32)24-18-13-31(2)20-4-3-16(26)11-17(20)22-19(27)12-28-25(29-24)23(18)22/h3-5,11-12,33H,6-10,13-14H2,1-2H3,(H,28,29)
InChIKeySWAFXDQVRSHLJG-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.00
Rot. Bonds5

About 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide

2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 118274467) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID118274467
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CN1CC=C(c2[nH]c3ncc(F)c4c3c2CN(C)c2ccc(F)cc2-4)CC1
InChIInChI=1S/C25H27F2N5O2/c1-30(9-10-33)21(34)14-32-7-5-15(6-8-32)24-18-13-31(2)20-4-3-16(26)11-17(20)22-19(27)12-28-25(29-24)23(18)22/h3-5,11-12,33H,6-10,13-14H2,1-2H3,(H,28,29)
InChIKeySWAFXDQVRSHLJG-UHFFFAOYSA-N
XLogP3.00
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide (CID 118274467) is 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide is CN(CCO)C(=O)CN1CC=C(c2[nH]c3ncc(F)c4c3c2CN(C)c2ccc(F)cc2-4)CC1.
What is the InChIKey of 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is SWAFXDQVRSHLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-30(9-10-33)21(34)14-32-7-5-15(6-8-32)24-18-13-31(2)20-4-3-16(26)11-17(20)22-19(27)12-28-25(29-24)23(18)22/h3-5,11-12,33H,6-10,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 467.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,16-difluoro-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-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 118274467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).