[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

C33H36F2N3O7PS — CID 176807862

IUPAC[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
SMILESCOCC1(c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C33H36F2N3O7PS/c1-45-18-32(22-5-3-2-4-6-22)16-37(17-32)31(41)26-9-8-24-13-19-11-20(19)14-25(30(40)38(24)26)36-29(39)28-15-21-12-23(7-10-27(21)47-28)33(34,35)46(42,43)44/h2-7,10,12,15,19-20,24-26H,8-9,11,13-14,16-18H2,1H3,(H,36,39)(H2,42,43,44)/t19-,20+,24+,25-,26-/m0/s1
InChIKeyGQRXHWNNZHFXFI-BPTGPBLASA-N
MW687.70 g/mol
LogP4.44
Rot. Bonds8

About [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

[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 (PubChem CID 176807862) has the molecular formula C33H36F2N3O7PS and a molecular weight of 687.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176807862
Molecular FormulaC33H36F2N3O7PS
Molecular Weight687.70 g/mol
Exact Mass687.20
IUPAC Name[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
SMILESCOCC1(c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C33H36F2N3O7PS/c1-45-18-32(22-5-3-2-4-6-22)16-37(17-32)31(41)26-9-8-24-13-19-11-20(19)14-25(30(40)38(24)26)36-29(39)28-15-21-12-23(7-10-27(21)47-28)33(34,35)46(42,43)44/h2-7,10,12,15,19-20,24-26H,8-9,11,13-14,16-18H2,1H3,(H,36,39)(H2,42,43,44)/t19-,20+,24+,25-,26-/m0/s1
InChIKeyGQRXHWNNZHFXFI-BPTGPBLASA-N
XLogP4.44
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.70
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCC1(c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1.
What is the InChIKey of [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?
The InChIKey is GQRXHWNNZHFXFI-BPTGPBLASA-N. The full InChI is InChI=1S/C33H36F2N3O7PS/c1-45-18-32(22-5-3-2-4-6-22)16-37(17-32)31(41)26-9-8-24-13-19-11-20(19)14-25(30(40)38(24)26)36-29(39)28-15-21-12-23(7-10-27(21)47-28)33(34,35)46(42,43)44/h2-7,10,12,15,19-20,24-26H,8-9,11,13-14,16-18H2,1H3,(H,36,39)(H2,42,43,44)/t19-,20+,24+,25-,26-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 687.70 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176807862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).