[[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

C30H31FN3O7PS — CID 169219102

IUPAC[[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
SMILESO=C(NC1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CCOc4ccccc43)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C30H31FN3O7PS/c31-27(42(38,39)40)16-5-8-25-19(11-16)15-26(43-25)28(35)32-21-14-18-12-17(18)13-20-6-7-23(34(20)29(21)36)30(37)33-9-10-41-24-4-2-1-3-22(24)33/h1-5,8,11,15,17-18,20-21,23,27H,6-7,9-10,12-14H2,(H,32,35)(H2,38,39,40)/t17-,18+,20-,21?,23+,27?/m1/s1
InChIKeyWNBACHSNBGNDGC-KOBYTUGKSA-N
MW627.63 g/mol
LogP4.36
Rot. Bonds5

About [[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

[[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 (PubChem CID 169219102) has the molecular formula C30H31FN3O7PS and a molecular weight of 627.63 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID169219102
Molecular FormulaC30H31FN3O7PS
Molecular Weight627.63 g/mol
Exact Mass627.16
IUPAC Name[[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
SMILESO=C(NC1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CCOc4ccccc43)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C30H31FN3O7PS/c31-27(42(38,39)40)16-5-8-25-19(11-16)15-26(43-25)28(35)32-21-14-18-12-17(18)13-20-6-7-23(34(20)29(21)36)30(37)33-9-10-41-24-4-2-1-3-22(24)33/h1-5,8,11,15,17-18,20-21,23,27H,6-7,9-10,12-14H2,(H,32,35)(H2,38,39,40)/t17-,18+,20-,21?,23+,27?/m1/s1
InChIKeyWNBACHSNBGNDGC-KOBYTUGKSA-N
XLogP4.36
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.63
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[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 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
[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
[(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
[(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
[(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
[(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
[difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169219094
[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805625
[(R)-[2-[[(5S,8S,10aR)-8-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176768593
[(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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is O=C(NC1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CCOc4ccccc43)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [[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?
The InChIKey is WNBACHSNBGNDGC-KOBYTUGKSA-N. The full InChI is InChI=1S/C30H31FN3O7PS/c31-27(42(38,39)40)16-5-8-25-19(11-16)15-26(43-25)28(35)32-21-14-18-12-17(18)13-20-6-7-23(34(20)29(21)36)30(37)33-9-10-41-24-4-2-1-3-22(24)33/h1-5,8,11,15,17-18,20-21,23,27H,6-7,9-10,12-14H2,(H,32,35)(H2,38,39,40)/t17-,18+,20-,21?,23+,27?/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 627.63 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 169219102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).