methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate

C31H37FN2O5 — CID 118642211

About methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate

methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate (PubChem CID 118642211) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
• PubChem CID: 118642211
• Molecular Formula: C31H37FN2O5
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.27
• IUPAC Name: methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
• SMILES: COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)OC)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
• InChI: InChI=1S/C31H37FN2O5/c1-31(2)9-7-21-15-23(16-25(32)27(21)31)33-29(36)28-24-6-5-18(17-38-3)11-20(24)8-10-34(28)30(37)22-12-19(13-22)14-26(35)39-4/h5-6,11,15-16,19,22,28H,7-10,12-14,17H2,1-4H3,(H,33,36)/t19?,22?,28-/m1/s1
• InChIKey: WKMHJDOYDTVXNG-GWCPKJKKSA-N
• XLogP: 4.85
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

The IUPAC name of methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate (CID 118642211) is methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate.

What is the SMILES notation for methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

The canonical SMILES for methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate is COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)OC)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.

What is the InChIKey of methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

The InChIKey is WKMHJDOYDTVXNG-GWCPKJKKSA-N. The full InChI is InChI=1S/C31H37FN2O5/c1-31(2)9-7-21-15-23(16-25(32)27(21)31)33-29(36)28-24-6-5-18(17-38-3)11-20(24)8-10-34(28)30(37)22-12-19(13-22)14-26(35)39-4/h5-6,11,15-16,19,22,28H,7-10,12-14,17H2,1-4H3,(H,33,36)/t19?,22?,28-/m1/s1.

What are the key properties of methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate has a molecular weight of 536.64 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate is sourced from PubChem (CID 118642211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).