2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

C25H26FN5O2 — CID 118274097

IUPAC2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCN1C=C2C(=C(C3=CCCN(CC(=O)N4CC(O)C4)C3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C25H26FN5O2/c1-29-12-20(16-3-2-6-30(9-16)14-23(33)31-10-18(32)11-31)25-21(13-29)19-8-17(26)7-15-4-5-22(24(15)19)27-28-25/h3-5,7-8,13,18,28,32H,2,6,9-12,14H2,1H3
InChIKeyCHLANXJKSOBWSS-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.54
Rot. Bonds3

About 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 118274097) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID118274097
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCN1C=C2C(=C(C3=CCCN(CC(=O)N4CC(O)C4)C3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C25H26FN5O2/c1-29-12-20(16-3-2-6-30(9-16)14-23(33)31-10-18(32)11-31)25-21(13-29)19-8-17(26)7-15-4-5-22(24(15)19)27-28-25/h3-5,7-8,13,18,28,32H,2,6,9-12,14H2,1H3
InChIKeyCHLANXJKSOBWSS-UHFFFAOYSA-N
XLogP1.54
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 118274097) is 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CN1C=C2C(=C(C3=CCCN(CC(=O)N4CC(O)C4)C3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is CHLANXJKSOBWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-29-12-20(16-3-2-6-30(9-16)14-23(33)31-10-18(32)11-31)25-21(13-29)19-8-17(26)7-15-4-5-22(24(15)19)27-28-25/h3-5,7-8,13,18,28,32H,2,6,9-12,14H2,1H3.
What are the key properties of 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 447.51 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 118274097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).