[difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C37H39F3N3O7PS — CID 169067153

About [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067153) has the molecular formula C37H39F3N3O7PS and a molecular weight of 757.77 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169067153
• Molecular Formula: C37H39F3N3O7PS
• Molecular Weight: 757.77 g/mol
• Exact Mass: 757.22
• IUPAC Name: [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: Cc1cc(C2CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(C)(C)C)CCO2)ccc1F
• InChI: InChI=1S/C37H39F3N3O7PS/c1-21-15-23(9-11-27(21)38)29-20-42(13-14-50-29)34(45)28-17-22-7-5-6-8-24(22)19-43(28)35(46)32(36(2,3)4)41-33(44)31-18-25-16-26(10-12-30(25)52-31)37(39,40)51(47,48)49/h5-12,15-16,18,28-29,32H,13-14,17,19-20H2,1-4H3,(H,41,44)(H2,47,48,49)/t28-,29?,32+/m0/s1
• InChIKey: RHLSZTFQRKNMLM-GMXLCSGNSA-N
• XLogP: 6.27
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.77
LogP ≤ 5	6.27
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 [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067153) is [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

What is the SMILES notation for [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The canonical SMILES for [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is Cc1cc(C2CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(C)(C)C)CCO2)ccc1F.

What is the InChIKey of [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is RHLSZTFQRKNMLM-GMXLCSGNSA-N. The full InChI is InChI=1S/C37H39F3N3O7PS/c1-21-15-23(9-11-27(21)38)29-20-42(13-14-50-29)34(45)28-17-22-7-5-6-8-24(22)19-43(28)35(46)32(36(2,3)4)41-33(44)31-18-25-16-26(10-12-30(25)52-31)37(39,40)51(47,48)49/h5-12,15-16,18,28-29,32H,13-14,17,19-20H2,1-4H3,(H,41,44)(H2,47,48,49)/t28-,29?,32+/m0/s1.

What are the key properties of [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

[difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 757.77 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).