1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one

C28H30FN3O4 — CID 158145462

About 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one

1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 158145462) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one
• PubChem CID: 158145462
• Molecular Formula: C28H30FN3O4
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2cnc(-c3c(F)c(OC)cc(OC)c3C3CC3)cc2cn1
• InChI: InChI=1S/C28H30FN3O4/c1-4-20(33)9-17-7-8-36-15-22(17)32-25-11-19-13-30-21(10-18(19)14-31-25)27-26(16-5-6-16)23(34-2)12-24(35-3)28(27)29/h4,10-14,16-17,22H,1,5-9,15H2,2-3H3,(H,31,32)/t17-,22-/m1/s1
• InChIKey: FYQPYMBNTVRIOX-VGOFRKELSA-N
• XLogP: 5.29
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one (CID 158145462) is 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2cnc(-c3c(F)c(OC)cc(OC)c3C3CC3)cc2cn1.

What is the InChIKey of 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one?

The InChIKey is FYQPYMBNTVRIOX-VGOFRKELSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-4-20(33)9-17-7-8-36-15-22(17)32-25-11-19-13-30-21(10-18(19)14-31-25)27-26(16-5-6-16)23(34-2)12-24(35-3)28(27)29/h4,10-14,16-17,22H,1,5-9,15H2,2-3H3,(H,31,32)/t17-,22-/m1/s1.

What are the key properties of 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one?

1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 491.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 158145462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).