2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide

C30H32F3N3O3 — CID 67996305

About 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide (PubChem CID 67996305) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide
• PubChem CID: 67996305
• Molecular Formula: C30H32F3N3O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide
• SMILES: COc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)N(C)C)O3)c2c1
• InChI: InChI=1S/C30H32F3N3O3/c1-36(2)30(37)17-29-28(34-14-4-5-19-15-20(31)6-11-25(19)32)13-8-21(39-29)7-10-23-24-16-22(38-3)9-12-27(24)35-18-26(23)33/h4-7,9-12,15-16,18,21,28-29,34H,8,13-14,17H2,1-3H3/b5-4+,10-7?/t21-,28-,29-/m1/s1
• InChIKey: BVZCEJFWSRPVCD-SOPGALKCSA-N
• XLogP: 5.37
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide (CID 67996305) is 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide is COc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)N(C)C)O3)c2c1.

What is the InChIKey of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide?

The InChIKey is BVZCEJFWSRPVCD-SOPGALKCSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-36(2)30(37)17-29-28(34-14-4-5-19-15-20(31)6-11-25(19)32)13-8-21(39-29)7-10-23-24-16-22(38-3)9-12-27(24)35-18-26(23)33/h4-7,9-12,15-16,18,21,28-29,34H,8,13-14,17H2,1-3H3/b5-4+,10-7?/t21-,28-,29-/m1/s1.

What are the key properties of 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide?

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide has a molecular weight of 539.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 67996305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).