(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C24H29FN2O4S — CID 54625406

IUPAC(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O
InChIInChI=1S/C24H29FN2O4S/c1-17-14-27(18(2)16-28)32(29,30)24-12-9-20(6-5-19-7-10-21(25)11-8-19)13-22(24)31-23(17)15-26(3)4/h7-13,17-18,23,28H,14-16H2,1-4H3/t17-,18+,23-/m0/s1
InChIKeyWRJDHBFDXBLPSV-IXFSTUDKSA-N
MW460.57 g/mol
LogP2.56
Rot. Bonds4

About (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54625406) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54625406
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O
InChIInChI=1S/C24H29FN2O4S/c1-17-14-27(18(2)16-28)32(29,30)24-12-9-20(6-5-19-7-10-21(25)11-8-19)13-22(24)31-23(17)15-26(3)4/h7-13,17-18,23,28H,14-16H2,1-4H3/t17-,18+,23-/m0/s1
InChIKeyWRJDHBFDXBLPSV-IXFSTUDKSA-N
XLogP2.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(4S,5R)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
CID 54621453
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623288
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623293
(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623823
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620768
(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621050
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620765
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621049
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626633
(2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54629593
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626636
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624405

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54625406) is (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is WRJDHBFDXBLPSV-IXFSTUDKSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-17-14-27(18(2)16-28)32(29,30)24-12-9-20(6-5-19-7-10-21(25)11-8-19)13-22(24)31-23(17)15-26(3)4/h7-13,17-18,23,28H,14-16H2,1-4H3/t17-,18+,23-/m0/s1.
What are the key properties of (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 460.57 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54625406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).