(1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C30H35F2N3O7 — CID 121316412

About (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121316412) has the molecular formula C30H35F2N3O7 and a molecular weight of 587.62 g/mol. Its IUPAC name is (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 121316412
• Molecular Formula: C30H35F2N3O7
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.24
• IUPAC Name: (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: CCOc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COCCOC)c(F)c1
• InChI: InChI=1S/C30H35F2N3O7/c1-5-41-20-6-7-22-18(12-20)8-9-35(26(37)16-21-15-25(36)34-42-21)28(22)29(38)33-19-13-23(31)27(24(32)14-19)30(2,3)17-40-11-10-39-4/h6-7,12-15,28H,5,8-11,16-17H2,1-4H3,(H,33,38)(H,34,36)/t28-/m1/s1
• InChIKey: CFIPMVQGJRXUCU-MUUNZHRXSA-N
• XLogP: 3.89
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121316412) is (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCOc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COCCOC)c(F)c1.

What is the InChIKey of (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is CFIPMVQGJRXUCU-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35F2N3O7/c1-5-41-20-6-7-22-18(12-20)8-9-35(26(37)16-21-15-25(36)34-42-21)28(22)29(38)33-19-13-23(31)27(24(32)14-19)30(2,3)17-40-11-10-39-4/h6-7,12-15,28H,5,8-11,16-17H2,1-4H3,(H,33,38)(H,34,36)/t28-/m1/s1.

What are the key properties of (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

(1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121316412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).