[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C30H31F2N4O6PS — CID 176807530

IUPAC[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESO=C(N[C@H]1C[C@H]2C[C@H]2C[C@H]2CC[C@@H](C(=O)C3CN(c4cccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C30H31F2N4O6PS/c31-30(32,43(40,41)42)20-3-6-25-18(9-20)12-26(44-25)28(38)34-23-11-17-8-16(17)10-21-4-5-24(36(21)29(23)39)27(37)19-14-35(15-19)22-2-1-7-33-13-22/h1-3,6-7,9,12-13,16-17,19,21,23-24H,4-5,8,10-11,14-15H2,(H,34,38)(H2,40,41,42)/t16-,17+,21+,23-,24-/m0/s1
InChIKeyMDGPXPYIAWFEML-LZVLNPEASA-N
MW644.64 g/mol
LogP4.12
Rot. Bonds7

About [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 176807530) has the molecular formula C30H31F2N4O6PS and a molecular weight of 644.64 g/mol. Its IUPAC name is [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID176807530
Molecular FormulaC30H31F2N4O6PS
Molecular Weight644.64 g/mol
Exact Mass644.17
IUPAC Name[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESO=C(N[C@H]1C[C@H]2C[C@H]2C[C@H]2CC[C@@H](C(=O)C3CN(c4cccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C30H31F2N4O6PS/c31-30(32,43(40,41)42)20-3-6-25-18(9-20)12-26(44-25)28(38)34-23-11-17-8-16(17)10-21-4-5-24(36(21)29(23)39)27(37)19-14-35(15-19)22-2-1-7-33-13-22/h1-3,6-7,9,12-13,16-17,19,21,23-24H,4-5,8,10-11,14-15H2,(H,34,38)(H2,40,41,42)/t16-,17+,21+,23-,24-/m0/s1
InChIKeyMDGPXPYIAWFEML-LZVLNPEASA-N
XLogP4.12
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.64
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid with MolForge

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Related Compounds

[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807478
[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
[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-[(4-phenylphenyl)carbamoyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 170168171
[difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169218896
[[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170033404
[[2-[[(1R,3R,5S,7S,10S)-10-[[(3S,4S)-1-acetyl-4-hydroxypyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169219008
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methoxymethyl)-3-phenylazetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807862
[[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169170511
[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-(3-methoxy-2-pyridinyl)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]-difluoromethyl]phosphonic acid
CID 176805554
[[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176807505
[2-[[(1R,3R,5S,7S,10S)-10-[3-(4-fluoro-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 176807855

Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 176807530) is [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(N[C@H]1C[C@H]2C[C@H]2C[C@H]2CC[C@@H](C(=O)C3CN(c4cccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is MDGPXPYIAWFEML-LZVLNPEASA-N. The full InChI is InChI=1S/C30H31F2N4O6PS/c31-30(32,43(40,41)42)20-3-6-25-18(9-20)12-26(44-25)28(38)34-23-11-17-8-16(17)10-21-4-5-24(36(21)29(23)39)27(37)19-14-35(15-19)22-2-1-7-33-13-22/h1-3,6-7,9,12-13,16-17,19,21,23-24H,4-5,8,10-11,14-15H2,(H,34,38)(H2,40,41,42)/t16-,17+,21+,23-,24-/m0/s1.
What are the key properties of [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 644.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 176807530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).