4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid

C30H28Cl2FN3O6 — CID 170017552

About 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid

4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid (PubChem CID 170017552) has the molecular formula C30H28Cl2FN3O6 and a molecular weight of 616.47 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid
• PubChem CID: 170017552
• Molecular Formula: C30H28Cl2FN3O6
• Molecular Weight: 616.47 g/mol
• Exact Mass: 615.13
• IUPAC Name: 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid
• SMILES: O=C(O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CC[C@@H](O)C4)cc2Cl)C3)cc1N1CCOCC1
• InChI: InChI=1S/C30H28Cl2FN3O6/c31-23-10-18(35-5-4-19(37)15-35)11-24(32)27(23)29(38)36-14-17-2-1-3-20(28(17)42-16-36)21-13-26(34-6-8-41-9-7-34)22(30(39)40)12-25(21)33/h1-3,10-13,19,37H,4-9,14-16H2,(H,39,40)/t19-/m1/s1
• InChIKey: VJLFWOTYOONTLV-LJQANCHMSA-N
• XLogP: 4.90
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.47
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

The IUPAC name of 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid (CID 170017552) is 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid.

What is the SMILES notation for 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

The canonical SMILES for 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CC[C@@H](O)C4)cc2Cl)C3)cc1N1CCOCC1.

What is the InChIKey of 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

The InChIKey is VJLFWOTYOONTLV-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O6/c31-23-10-18(35-5-4-19(37)15-35)11-24(32)27(23)29(38)36-14-17-2-1-3-20(28(17)42-16-36)21-13-26(34-6-8-41-9-7-34)22(30(39)40)12-25(21)33/h1-3,10-13,19,37H,4-9,14-16H2,(H,39,40)/t19-/m1/s1.

What are the key properties of 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid has a molecular weight of 616.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 170017552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).