(1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C23H28F2N6O5S — CID 155143910

IUPAC(1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOC[C@@H]1COc2cc(F)c(F)cc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21
InChIInChI=1S/C23H28F2N6O5S/c1-12(2)36-20(21-26-8-13(3)9-27-21)14(4)37(32,33)30-23-29-28-22-16-6-17(24)18(25)7-19(16)35-11-15(10-34-5)31(22)23/h6-9,12,14-15,20H,10-11H2,1-5H3,(H,29,30)/t14-,15+,20+/m0/s1
InChIKeyRSRBDCJVWMGCLY-BXTJHSDWSA-N
MW538.58 g/mol
LogP3.20
Rot. Bonds9

About (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 155143910) has the molecular formula C23H28F2N6O5S and a molecular weight of 538.58 g/mol. Its IUPAC name is (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID155143910
Molecular FormulaC23H28F2N6O5S
Molecular Weight538.58 g/mol
Exact Mass538.18
IUPAC Name(1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOC[C@@H]1COc2cc(F)c(F)cc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21
InChIInChI=1S/C23H28F2N6O5S/c1-12(2)36-20(21-26-8-13(3)9-27-21)14(4)37(32,33)30-23-29-28-22-16-6-17(24)18(25)7-19(16)35-11-15(10-34-5)31(22)23/h6-9,12,14-15,20H,10-11H2,1-5H3,(H,29,30)/t14-,15+,20+/m0/s1
InChIKeyRSRBDCJVWMGCLY-BXTJHSDWSA-N
XLogP3.20
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 155143910) is (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COC[C@@H]1COc2cc(F)c(F)cc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21.
What is the InChIKey of (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is RSRBDCJVWMGCLY-BXTJHSDWSA-N. The full InChI is InChI=1S/C23H28F2N6O5S/c1-12(2)36-20(21-26-8-13(3)9-27-21)14(4)37(32,33)30-23-29-28-22-16-6-17(24)18(25)7-19(16)35-11-15(10-34-5)31(22)23/h6-9,12,14-15,20H,10-11H2,1-5H3,(H,29,30)/t14-,15+,20+/m0/s1.
What are the key properties of (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
(1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 538.58 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[(5R)-9,10-difluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 155143910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).