[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

C34H32F2N3O6PS — CID 170168171

IUPAC[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
SMILESO=C(N[C@H]1C[C@H]2C[C@H]2C[C@H]2CC[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C34H32F2N3O6PS/c35-34(36,46(43,44)45)24-8-13-29-23(15-24)18-30(47-29)32(41)38-27-17-22-14-21(22)16-26-11-12-28(39(26)33(27)42)31(40)37-25-9-6-20(7-10-25)19-4-2-1-3-5-19/h1-10,13,15,18,21-22,26-28H,11-12,14,16-17H2,(H,37,40)(H,38,41)(H2,43,44,45)/t21-,22+,26+,27-,28-/m0/s1
InChIKeyFDZIQPUKYNIGSA-XCTSUQSWSA-N
MW679.68 g/mol
LogP6.32
Rot. Bonds7

About [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

[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 (PubChem CID 170168171) has the molecular formula C34H32F2N3O6PS and a molecular weight of 679.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170168171
Molecular FormulaC34H32F2N3O6PS
Molecular Weight679.68 g/mol
Exact Mass679.17
IUPAC Name[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
SMILESO=C(N[C@H]1C[C@H]2C[C@H]2C[C@H]2CC[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C34H32F2N3O6PS/c35-34(36,46(43,44)45)24-8-13-29-23(15-24)18-30(47-29)32(41)38-27-17-22-14-21(22)16-26-11-12-28(39(26)33(27)42)31(40)37-25-9-6-20(7-10-25)19-4-2-1-3-5-19/h1-10,13,15,18,21-22,26-28H,11-12,14,16-17H2,(H,37,40)(H,38,41)(H2,43,44,45)/t21-,22+,26+,27-,28-/m0/s1
InChIKeyFDZIQPUKYNIGSA-XCTSUQSWSA-N
XLogP6.32
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[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
[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,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
[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)-10-[3-(2-methyl-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 176807783
[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-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169170740
[[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-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 170032588
[[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170223825
[[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-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-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 170031122

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N[C@H]1C[C@H]2C[C@H]2C[C@H]2CC[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)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-[(4-phenylphenyl)carbamoyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is FDZIQPUKYNIGSA-XCTSUQSWSA-N. The full InChI is InChI=1S/C34H32F2N3O6PS/c35-34(36,46(43,44)45)24-8-13-29-23(15-24)18-30(47-29)32(41)38-27-17-22-14-21(22)16-26-11-12-28(39(26)33(27)42)31(40)37-25-9-6-20(7-10-25)19-4-2-1-3-5-19/h1-10,13,15,18,21-22,26-28H,11-12,14,16-17H2,(H,37,40)(H,38,41)(H2,43,44,45)/t21-,22+,26+,27-,28-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 679.68 g/mol, XLogP of 6.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170168171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).