2-[4-(12,15-difluoro-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

C25H25F2N5O2 — CID 118274089

IUPAC2-[4-(12,15-difluoro-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=CCN(CC(=O)N4CC(O)C4)CC3)C1)NN=C1C=C(F)c3cc(F)cc2c31
InChIInChI=1S/C25H25F2N5O2/c1-30-11-19(14-2-4-31(5-3-14)13-23(34)32-9-16(33)10-32)25-20(12-30)17-6-15(26)7-18-21(27)8-22(24(17)18)28-29-25/h2,6-8,12,16,29,33H,3-5,9-11,13H2,1H3
InChIKeyYKXSYDVSNFAKQL-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.83
Rot. Bonds3

About 2-[4-(12,15-difluoro-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-[4-(12,15-difluoro-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 118274089) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[4-(12,15-difluoro-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-[4-(12,15-difluoro-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 CID118274089
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name2-[4-(12,15-difluoro-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=CCN(CC(=O)N4CC(O)C4)CC3)C1)NN=C1C=C(F)c3cc(F)cc2c31
InChIInChI=1S/C25H25F2N5O2/c1-30-11-19(14-2-4-31(5-3-14)13-23(34)32-9-16(33)10-32)25-20(12-30)17-6-15(26)7-18-21(27)8-22(24(17)18)28-29-25/h2,6-8,12,16,29,33H,3-5,9-11,13H2,1H3
InChIKeyYKXSYDVSNFAKQL-UHFFFAOYSA-N
XLogP1.83
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(12,15-difluoro-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-[4-(12,15-difluoro-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-[4-(12,15-difluoro-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 118274089) is 2-[4-(12,15-difluoro-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-[4-(12,15-difluoro-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-[4-(12,15-difluoro-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=CCN(CC(=O)N4CC(O)C4)CC3)C1)NN=C1C=C(F)c3cc(F)cc2c31.
What is the InChIKey of 2-[4-(12,15-difluoro-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 YKXSYDVSNFAKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-30-11-19(14-2-4-31(5-3-14)13-23(34)32-9-16(33)10-32)25-20(12-30)17-6-15(26)7-18-21(27)8-22(24(17)18)28-29-25/h2,6-8,12,16,29,33H,3-5,9-11,13H2,1H3.
What are the key properties of 2-[4-(12,15-difluoro-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-[4-(12,15-difluoro-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 465.50 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12,15-difluoro-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 118274089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).