[difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C31H33F2N4O6PS — CID 176807826

IUPAC[difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESC[C@]12CC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N3[C@H](CC[C@H]3C(=O)N3CC(c4cccnc4)C3)[C@H]1C2
InChIInChI=1S/C31H33F2N4O6PS/c1-30-9-8-22(35-27(38)26-12-18-11-20(4-7-25(18)45-26)31(32,33)44(41,42)43)28(39)37-23(21(30)13-30)5-6-24(37)29(40)36-15-19(16-36)17-3-2-10-34-14-17/h2-4,7,10-12,14,19,21-24H,5-6,8-9,13,15-16H2,1H3,(H,35,38)(H2,41,42,43)/t21-,22+,23-,24+,30-/m1/s1
InChIKeyRHDJDASYWORUFH-KDWXVIJVSA-N
MW658.66 g/mol
LogP4.43
Rot. Bonds6

About [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 176807826) has the molecular formula C31H33F2N4O6PS and a molecular weight of 658.66 g/mol. Its IUPAC name is [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID176807826
Molecular FormulaC31H33F2N4O6PS
Molecular Weight658.66 g/mol
Exact Mass658.18
IUPAC Name[difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESC[C@]12CC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N3[C@H](CC[C@H]3C(=O)N3CC(c4cccnc4)C3)[C@H]1C2
InChIInChI=1S/C31H33F2N4O6PS/c1-30-9-8-22(35-27(38)26-12-18-11-20(4-7-25(18)45-26)31(32,33)44(41,42)43)28(39)37-23(21(30)13-30)5-6-24(37)29(40)36-15-19(16-36)17-3-2-10-34-14-17/h2-4,7,10-12,14,19,21-24H,5-6,8-9,13,15-16H2,1H3,(H,35,38)(H2,41,42,43)/t21-,22+,23-,24+,30-/m1/s1
InChIKeyRHDJDASYWORUFH-KDWXVIJVSA-N
XLogP4.43
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.66
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 176807826) is [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is C[C@]12CC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N3[C@H](CC[C@H]3C(=O)N3CC(c4cccnc4)C3)[C@H]1C2.
What is the InChIKey of [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is RHDJDASYWORUFH-KDWXVIJVSA-N. The full InChI is InChI=1S/C31H33F2N4O6PS/c1-30-9-8-22(35-27(38)26-12-18-11-20(4-7-25(18)45-26)31(32,33)44(41,42)43)28(39)37-23(21(30)13-30)5-6-24(37)29(40)36-15-19(16-36)17-3-2-10-34-14-17/h2-4,7,10-12,14,19,21-24H,5-6,8-9,13,15-16H2,1H3,(H,35,38)(H2,41,42,43)/t21-,22+,23-,24+,30-/m1/s1.
What are the key properties of [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
[difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 658.66 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-[[(1R,2S,4R,7S,10S)-4-methyl-8-oxo-10-(3-pyridin-3-ylazetidine-1-carbonyl)-9-azatricyclo[7.3.0.02,4]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 176807826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).