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

C21H25FN6O5S — CID 155143758

IUPAC(1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOC[C@@H]1COc2ccc(F)cc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n21
InChIInChI=1S/C21H25FN6O5S/c1-12-8-23-19(24-9-12)18(32-4)13(2)34(29,30)27-21-26-25-20-16-7-14(22)5-6-17(16)33-11-15(10-31-3)28(20)21/h5-9,13,15,18H,10-11H2,1-4H3,(H,26,27)/t13-,15+,18-/m0/s1
InChIKeySLTKRAWQYWYNKE-JOQOYGCGSA-N
MW492.53 g/mol
LogP2.28
Rot. Bonds8

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

(1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 155143758) has the molecular formula C21H25FN6O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID155143758
Molecular FormulaC21H25FN6O5S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name(1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOC[C@@H]1COc2ccc(F)cc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n21
InChIInChI=1S/C21H25FN6O5S/c1-12-8-23-19(24-9-12)18(32-4)13(2)34(29,30)27-21-26-25-20-16-7-14(22)5-6-17(16)33-11-15(10-31-3)28(20)21/h5-9,13,15,18H,10-11H2,1-4H3,(H,26,27)/t13-,15+,18-/m0/s1
InChIKeySLTKRAWQYWYNKE-JOQOYGCGSA-N
XLogP2.28
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Trk-IN-12
CID 163196402
(11S)-13-ethylsulfonyl-6-fluoro-2,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166626151
6-Fluoro-2-methyl-13-methylsulfonyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166629553
(11S)-6-fluoro-2,11-dimethyl-13-methylsulfonyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166630937
13-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166634393
(6R)-9-fluoro-16-methanesulfonyl-13-oxa-2,16,20,21,24-pentaazapentacyclo[16.5.2.02,6.07,12.021,25]-pentacosa-1(24),7,9,11,18(25),19,22-heptaene
CID 86691738
(1R,2S)-N-(4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-4H-1,2,4-triazol-3-yl)-1-methoxy-1-(5-methyl-2-pyrimidinyl)-2-propanesulfonamide
CID 122701958
US10906890, Example 122.0
CID 134522352
US10906890, Example 72.0
CID 134522751
US10906890, Example 7.0
CID 134522762
US10906890, Example 67.0
CID 134523030
US11191762, Example 50.0
CID 134536845

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 155143758) is (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COC[C@@H]1COc2ccc(F)cc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n21.
What is the InChIKey of (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is SLTKRAWQYWYNKE-JOQOYGCGSA-N. The full InChI is InChI=1S/C21H25FN6O5S/c1-12-8-23-19(24-9-12)18(32-4)13(2)34(29,30)27-21-26-25-20-16-7-14(22)5-6-17(16)33-11-15(10-31-3)28(20)21/h5-9,13,15,18H,10-11H2,1-4H3,(H,26,27)/t13-,15+,18-/m0/s1.
What are the key properties of (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 492.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[(5R)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 155143758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).