N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide

C19H21FN6O4S — CID 142579857

IUPACN-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
SMILESCOC[C@@H]1COc2ccc(F)cc2-c2nnc(NS(=O)(=O)CCc3ncc(C)cn3)n21
InChIInChI=1S/C19H21FN6O4S/c1-12-8-21-17(22-9-12)5-6-31(27,28)25-19-24-23-18-15-7-13(20)3-4-16(15)30-11-14(10-29-2)26(18)19/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyZEVLHQGFABLREJ-CQSZACIVSA-N
MW448.48 g/mol
LogP1.75
Rot. Bonds7

About N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide

N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (PubChem CID 142579857) has the molecular formula C19H21FN6O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
PubChem CID142579857
Molecular FormulaC19H21FN6O4S
Molecular Weight448.48 g/mol
Exact Mass448.13
IUPAC NameN-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
SMILESCOC[C@@H]1COc2ccc(F)cc2-c2nnc(NS(=O)(=O)CCc3ncc(C)cn3)n21
InChIInChI=1S/C19H21FN6O4S/c1-12-8-21-17(22-9-12)5-6-31(27,28)25-19-24-23-18-15-7-13(20)3-4-16(15)30-11-14(10-29-2)26(18)19/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyZEVLHQGFABLREJ-CQSZACIVSA-N
XLogP1.75
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The IUPAC name of N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (CID 142579857) is N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The canonical SMILES for N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is COC[C@@H]1COc2ccc(F)cc2-c2nnc(NS(=O)(=O)CCc3ncc(C)cn3)n21.
What is the InChIKey of N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The InChIKey is ZEVLHQGFABLREJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21FN6O4S/c1-12-8-21-17(22-9-12)5-6-31(27,28)25-19-24-23-18-15-7-13(20)3-4-16(15)30-11-14(10-29-2)26(18)19/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,24,25)/t14-/m1/s1.
What are the key properties of N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide has a molecular weight of 448.48 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 142579857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).