[(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C35H41FN5O7PS — CID 176807710

About [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 176807710) has the molecular formula C35H41FN5O7PS and a molecular weight of 725.78 g/mol. Its IUPAC name is [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 176807710
• Molecular Formula: C35H41FN5O7PS
• Molecular Weight: 725.78 g/mol
• Exact Mass: 725.24
• IUPAC Name: [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: COC[C@@H]1CCN1c1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3C[C@H]4C[C@H]4C[C@H](NC(=O)c4cc5cc([C@@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
• InChI: InChI=1S/C35H41FN5O7PS/c1-48-18-25-7-9-40(25)28-6-8-37-15-26(28)23-16-39(17-23)35(44)29-4-3-24-12-20-11-21(20)13-27(34(43)41(24)29)38-33(42)31-14-22-10-19(2-5-30(22)50-31)32(36)49(45,46)47/h2,5-6,8,10,14-15,20-21,23-25,27,29,32H,3-4,7,9,11-13,16-18H2,1H3,(H,38,42)(H2,45,46,47)/t20-,21+,24-,25+,27+,29+,32+/m1/s1
• InChIKey: OMOOSLVBSHJFSJ-HICHEGNNSA-N
• XLogP: 4.18
• TPSA: 152.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.78
LogP ≤ 5	4.18
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 [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 176807710) is [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

What is the SMILES notation for [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The canonical SMILES for [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is COC[C@@H]1CCN1c1ccncc1C1CN(C(=O)[C@@H]2CC[C@@H]3C[C@H]4C[C@H]4C[C@H](NC(=O)c4cc5cc([C@@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C1.

What is the InChIKey of [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is OMOOSLVBSHJFSJ-HICHEGNNSA-N. The full InChI is InChI=1S/C35H41FN5O7PS/c1-48-18-25-7-9-40(25)28-6-8-37-15-26(28)23-16-39(17-23)35(44)29-4-3-24-12-20-11-21(20)13-27(34(43)41(24)29)38-33(42)31-14-22-10-19(2-5-30(22)50-31)32(36)49(45,46)47/h2,5-6,8,10,14-15,20-21,23-25,27,29,32H,3-4,7,9,11-13,16-18H2,1H3,(H,38,42)(H2,45,46,47)/t20-,21+,24-,25+,27+,29+,32+/m1/s1.

What are the key properties of [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

[(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 725.78 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 176807710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).