[[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C27H29FN5O7PS — CID 168981345

About [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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 168981345) has the molecular formula C27H29FN5O7PS and a molecular weight of 617.60 g/mol. Its IUPAC name is [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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: 168981345
• Molecular Formula: C27H29FN5O7PS
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.15
• IUPAC Name: [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(n4ccc(=O)nc4)C3)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C27H29FN5O7PS/c28-24(41(38,39)40)15-4-7-21-16(10-15)11-22(42-21)25(35)30-19-3-1-2-17-5-6-20(33(17)26(19)36)27(37)32-12-18(13-32)31-9-8-23(34)29-14-31/h4,7-11,14,17-20,24H,1-3,5-6,12-13H2,(H,30,35)(H2,38,39,40)/t17-,19-,20-,24?/m0/s1
• InChIKey: RIJWQIGHPYTBCF-ORVMIJCVSA-N
• XLogP: 2.33
• TPSA: 162.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 168981345) is [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(n4ccc(=O)nc4)C3)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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 RIJWQIGHPYTBCF-ORVMIJCVSA-N. The full InChI is InChI=1S/C27H29FN5O7PS/c28-24(41(38,39)40)15-4-7-21-16(10-15)11-22(42-21)25(35)30-19-3-1-2-17-5-6-20(33(17)26(19)36)27(37)32-12-18(13-32)31-9-8-23(34)29-14-31/h4,7-11,14,17-20,24H,1-3,5-6,12-13H2,(H,30,35)(H2,38,39,40)/t17-,19-,20-,24?/m0/s1.

What are the key properties of [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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 617.60 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-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 168981345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).