(4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one

C29H28FN3O5 — CID 158289430

About (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one

(4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one (PubChem CID 158289430) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one
• PubChem CID: 158289430
• Molecular Formula: C29H28FN3O5
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.20
• IUPAC Name: (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one
• SMILES: COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N)C2CC2)cc2ocnc12
• InChI: InChI=1S/C29H28FN3O5/c1-28(31)14-37-27-20(28)13-24(33-25(27)16-3-7-19(30)8-4-16)29(35,18-5-6-18)10-9-21(34)17-11-22(36-2)26-23(12-17)38-15-32-26/h3-4,7-8,11-13,15,18,35H,5-6,9-10,14,31H2,1-2H3/t28-,29+/m0/s1
• InChIKey: GLEFADPJZHTZQG-URLMMPGGSA-N
• XLogP: 4.86
• TPSA: 120.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one?

The IUPAC name of (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one (CID 158289430) is (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one.

What is the SMILES notation for (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one?

The canonical SMILES for (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N)C2CC2)cc2ocnc12.

What is the InChIKey of (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one?

The InChIKey is GLEFADPJZHTZQG-URLMMPGGSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-28(31)14-37-27-20(28)13-24(33-25(27)16-3-7-19(30)8-4-16)29(35,18-5-6-18)10-9-21(34)17-11-22(36-2)26-23(12-17)38-15-32-26/h3-4,7-8,11-13,15,18,35H,5-6,9-10,14,31H2,1-2H3/t28-,29+/m0/s1.

What are the key properties of (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one?

(4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one has a molecular weight of 517.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(4-methoxy-1,3-benzoxazol-6-yl)butan-1-one is sourced from PubChem (CID 158289430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).