[(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid

C29H32FN4O7PS — CID 168981717

About [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid

[(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid (PubChem CID 168981717) has the molecular formula C29H32FN4O7PS and a molecular weight of 630.64 g/mol. Its IUPAC name is [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid
• PubChem CID: 168981717
• Molecular Formula: C29H32FN4O7PS
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.17
• IUPAC Name: [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid
• SMILES: COc1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc([C@@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
• InChI: InChI=1S/C29H32FN4O7PS/c1-41-23-9-10-31-13-20(23)18-14-33(15-18)29(37)22-7-6-19-3-2-4-21(28(36)34(19)22)32-27(35)25-12-17-11-16(5-8-24(17)43-25)26(30)42(38,39)40/h5,8-13,18-19,21-22,26H,2-4,6-7,14-15H2,1H3,(H,32,35)(H2,38,39,40)/t19-,21-,22-,26-/m0/s1
• InChIKey: CVVJSMPMLARJHS-IFXCNKOCSA-N
• XLogP: 3.72
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid?

The IUPAC name of [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid (CID 168981717) is [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid.

What is the SMILES notation for [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid?

The canonical SMILES for [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid is COc1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc([C@@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C1.

What is the InChIKey of [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid?

The InChIKey is CVVJSMPMLARJHS-IFXCNKOCSA-N. The full InChI is InChI=1S/C29H32FN4O7PS/c1-41-23-9-10-31-13-20(23)18-14-33(15-18)29(37)22-7-6-19-3-2-4-21(28(36)34(19)22)32-27(35)25-12-17-11-16(5-8-24(17)43-25)26(30)42(38,39)40/h5,8-13,18-19,21-22,26H,2-4,6-7,14-15H2,1H3,(H,32,35)(H2,38,39,40)/t19-,21-,22-,26-/m0/s1.

What are the key properties of [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid?

[(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid has a molecular weight of 630.64 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[[(3S,6S,9aS)-3-[3-(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]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 168981717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).