[[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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

C30H32F2N3O7PS — CID 168981752

About [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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

[[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 168981752) has the molecular formula C30H32F2N3O7PS and a molecular weight of 647.64 g/mol. Its IUPAC name is [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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: [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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: 168981752
• Molecular Formula: C30H32F2N3O7PS
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.17
• IUPAC Name: [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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: COc1ccc(F)cc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(C(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
• InChI: InChI=1S/C30H32F2N3O7PS/c1-42-24-9-6-19(31)13-21(24)18-14-34(15-18)30(38)23-8-7-20-3-2-4-22(29(37)35(20)23)33-28(36)26-12-17-11-16(5-10-25(17)44-26)27(32)43(39,40)41/h5-6,9-13,18,20,22-23,27H,2-4,7-8,14-15H2,1H3,(H,33,36)(H2,39,40,41)/t20-,22-,23-,27?/m0/s1
• InChIKey: VBWWJWMNQSQDCB-JXTXVVEESA-N
• XLogP: 4.46
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 168981752) is [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 COc1ccc(F)cc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(C(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1.

What is the InChIKey of [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 VBWWJWMNQSQDCB-JXTXVVEESA-N. The full InChI is InChI=1S/C30H32F2N3O7PS/c1-42-24-9-6-19(31)13-21(24)18-14-34(15-18)30(38)23-8-7-20-3-2-4-22(29(37)35(20)23)33-28(36)26-12-17-11-16(5-10-25(17)44-26)27(32)43(39,40)41/h5-6,9-13,18,20,22-23,27H,2-4,7-8,14-15H2,1H3,(H,33,36)(H2,39,40,41)/t20-,22-,23-,27?/m0/s1.

What are the key properties of [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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?

[[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 647.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)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 168981752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).