[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid

C29H32FN4O7PS — CID 168981278

IUPAC[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid
SMILESCOc1ccnc(F)c1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C29H32FN4O7PS/c1-41-22-9-10-31-26(30)25(22)18-13-33(14-18)29(37)21-7-6-19-3-2-4-20(28(36)34(19)21)32-27(35)24-12-17-11-16(15-42(38,39)40)5-8-23(17)43-24/h5,8-12,18-21H,2-4,6-7,13-15H2,1H3,(H,32,35)(H2,38,39,40)/t19-,20-,21-/m0/s1
InChIKeyQYVUEDIWWDKPSX-ACRUOGEOSA-N
MW630.64 g/mol
LogP3.39
Rot. Bonds7

About [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid

[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid (PubChem CID 168981278) has the molecular formula C29H32FN4O7PS and a molecular weight of 630.64 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid.

Molecular Properties

Compound Name[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid
PubChem CID168981278
Molecular FormulaC29H32FN4O7PS
Molecular Weight630.64 g/mol
Exact Mass630.17
IUPAC Name[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid
SMILESCOc1ccnc(F)c1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C29H32FN4O7PS/c1-41-22-9-10-31-26(30)25(22)18-13-33(14-18)29(37)21-7-6-19-3-2-4-20(28(36)34(19)21)32-27(35)24-12-17-11-16(15-42(38,39)40)5-8-23(17)43-24/h5,8-12,18-21H,2-4,6-7,13-15H2,1H3,(H,32,35)(H2,38,39,40)/t19-,20-,21-/m0/s1
InChIKeyQYVUEDIWWDKPSX-ACRUOGEOSA-N
XLogP3.39
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid?
The IUPAC name of [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid (CID 168981278) is [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid.
What is the SMILES notation for [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid?
The canonical SMILES for [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid is COc1ccnc(F)c1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C1.
What is the InChIKey of [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid?
The InChIKey is QYVUEDIWWDKPSX-ACRUOGEOSA-N. The full InChI is InChI=1S/C29H32FN4O7PS/c1-41-22-9-10-31-26(30)25(22)18-13-33(14-18)29(37)21-7-6-19-3-2-4-20(28(36)34(19)21)32-27(35)24-12-17-11-16(15-42(38,39)40)5-8-23(17)43-24/h5,8-12,18-21H,2-4,6-7,13-15H2,1H3,(H,32,35)(H2,38,39,40)/t19-,20-,21-/m0/s1.
What are the key properties of [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid?
[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid has a molecular weight of 630.64 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,6S,9aS)-3-[3-(2-fluoro-4-methoxy-3-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]methylphosphonic acid is sourced from PubChem (CID 168981278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).