N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C28H30FN3O5 — CID 140773926

About N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 140773926) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 140773926
• Molecular Formula: C28H30FN3O5
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: COc1ccc2c(c1)CCN(C(=O)CCc1cc(=O)[nH]o1)C2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
• InChI: InChI=1S/C28H30FN3O5/c1-28(2)10-8-17-12-18(14-22(29)25(17)28)30-27(35)26-21-6-4-19(36-3)13-16(21)9-11-32(26)24(34)7-5-20-15-23(33)31-37-20/h4,6,12-15,26H,5,7-11H2,1-3H3,(H,30,35)(H,31,33)
• InChIKey: WYGSSFXXMIICQI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 140773926) is N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)CCc1cc(=O)[nH]o1)C2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.

What is the InChIKey of N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is WYGSSFXXMIICQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-28(2)10-8-17-12-18(14-22(29)25(17)28)30-27(35)26-21-6-4-19(36-3)13-16(21)9-11-32(26)24(34)7-5-20-15-23(33)31-37-20/h4,6,12-15,26H,5,7-11H2,1-3H3,(H,30,35)(H,31,33).

What are the key properties of N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 140773926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).