[[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C28H32F2N5O6PS — CID 170032175

IUPAC[[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=C(N[C@H]1CCCC[C@H]2CCC[C@@H](C(=O)N3CC(n4ccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C28H32F2N5O6PS/c29-28(30,42(39,40)41)18-8-9-23-17(12-18)13-24(43-23)25(36)32-21-6-2-1-4-19-5-3-7-22(35(19)26(21)37)27(38)34-14-20(15-34)33-11-10-31-16-33/h8-13,16,19-22H,1-7,14-15H2,(H,32,36)(H2,39,40,41)/t19-,21-,22-/m0/s1
InChIKeyUSIOGSAXEJWGDG-BVSLBCMMSA-N
MW635.63 g/mol
LogP3.83
Rot. Bonds6

About [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 170032175) has the molecular formula C28H32F2N5O6PS and a molecular weight of 635.63 g/mol. Its IUPAC name is [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID170032175
Molecular FormulaC28H32F2N5O6PS
Molecular Weight635.63 g/mol
Exact Mass635.18
IUPAC Name[[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=C(N[C@H]1CCCC[C@H]2CCC[C@@H](C(=O)N3CC(n4ccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C28H32F2N5O6PS/c29-28(30,42(39,40)41)18-8-9-23-17(12-18)13-24(43-23)25(36)32-21-6-2-1-4-19-5-3-7-22(35(19)26(21)37)27(38)34-14-20(15-34)33-11-10-31-16-33/h8-13,16,19-22H,1-7,14-15H2,(H,32,36)(H2,39,40,41)/t19-,21-,22-/m0/s1
InChIKeyUSIOGSAXEJWGDG-BVSLBCMMSA-N
XLogP3.83
TPSA145.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.63
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 170032175) is [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1CCCC[C@H]2CCC[C@@H](C(=O)N3CC(n4ccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is USIOGSAXEJWGDG-BVSLBCMMSA-N. The full InChI is InChI=1S/C28H32F2N5O6PS/c29-28(30,42(39,40)41)18-8-9-23-17(12-18)13-24(43-23)25(36)32-21-6-2-1-4-19-5-3-7-22(35(19)26(21)37)27(38)34-14-20(15-34)33-11-10-31-16-33/h8-13,16,19-22H,1-7,14-15H2,(H,32,36)(H2,39,40,41)/t19-,21-,22-/m0/s1.
What are the key properties of [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 635.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170032175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).