[(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C30H32FN4O7PS — CID 169219356

IUPAC[(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESO=C(N[C@H]1C[C@H]2C=C[C@H]2C[C@H]2CC[C@@H](C(=O)CN3CC(c4ccon4)C3)N2C1=O)c1cc2cc([C@@H](F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C30H32FN4O7PS/c31-28(43(39,40)41)18-3-6-26-19(9-18)12-27(44-26)29(37)32-23-11-17-2-1-16(17)10-21-4-5-24(35(21)30(23)38)25(36)15-34-13-20(14-34)22-7-8-42-33-22/h1-3,6-9,12,16-17,20-21,23-24,28H,4-5,10-11,13-15H2,(H,32,37)(H2,39,40,41)/t16-,17+,21+,23-,24-,28-/m0/s1
InChIKeySBAHBZJIQCUQAY-ZBXRYZDQSA-N
MW642.65 g/mol
LogP3.76
Rot. Bonds8

About [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169219356) has the molecular formula C30H32FN4O7PS and a molecular weight of 642.65 g/mol. Its IUPAC name is [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID169219356
Molecular FormulaC30H32FN4O7PS
Molecular Weight642.65 g/mol
Exact Mass642.17
IUPAC Name[(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESO=C(N[C@H]1C[C@H]2C=C[C@H]2C[C@H]2CC[C@@H](C(=O)CN3CC(c4ccon4)C3)N2C1=O)c1cc2cc([C@@H](F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C30H32FN4O7PS/c31-28(43(39,40)41)18-3-6-26-19(9-18)12-27(44-26)29(37)32-23-11-17-2-1-16(17)10-21-4-5-24(35(21)30(23)38)25(36)15-34-13-20(14-34)22-7-8-42-33-22/h1-3,6-9,12,16-17,20-21,23-24,28H,4-5,10-11,13-15H2,(H,32,37)(H2,39,40,41)/t16-,17+,21+,23-,24-,28-/m0/s1
InChIKeySBAHBZJIQCUQAY-ZBXRYZDQSA-N
XLogP3.76
TPSA153.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.65
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid with MolForge

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Related Compounds

[(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176807889
[[2-[[(1R,3R,5S,10S)-10-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 169219102
[(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 169219418
[[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176807808
[(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169219284
[fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807715
[[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981950
[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176807759
[[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981345
[(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805921
[(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805673
[(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807710

Frequently Asked Questions

What is the IUPAC name of [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169219356) is [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(N[C@H]1C[C@H]2C=C[C@H]2C[C@H]2CC[C@@H](C(=O)CN3CC(c4ccon4)C3)N2C1=O)c1cc2cc([C@@H](F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is SBAHBZJIQCUQAY-ZBXRYZDQSA-N. The full InChI is InChI=1S/C30H32FN4O7PS/c31-28(43(39,40)41)18-3-6-26-19(9-18)12-27(44-26)29(37)32-23-11-17-2-1-16(17)10-21-4-5-24(35(21)30(23)38)25(36)15-34-13-20(14-34)22-7-8-42-33-22/h1-3,6-9,12,16-17,20-21,23-24,28H,4-5,10-11,13-15H2,(H,32,37)(H2,39,40,41)/t16-,17+,21+,23-,24-,28-/m0/s1.
What are the key properties of [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
[(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 642.65 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-fluoro-[2-[[(1R,3R,6S,8S,11S)-11-[2-[3-(1,2-oxazol-3-yl)azetidin-1-yl]acetyl]-9-oxo-10-azatricyclo[8.3.0.03,6]tridec-4-en-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169219356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).