N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide

C31H31F2N3O4 — CID 134248874

About N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide

N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide (PubChem CID 134248874) has the molecular formula C31H31F2N3O4 and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
• PubChem CID: 134248874
• Molecular Formula: C31H31F2N3O4
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(F)c1)C1=NOCc2cc(-c3ccc(F)cc3)ccc21
• InChI: InChI=1S/C31H31F2N3O4/c32-23-7-3-19(4-8-23)20-5-11-25-22(15-20)18-39-35-29(25)31(38)34-27(17-36-13-1-2-14-36)30(37)21-6-12-28(26(33)16-21)40-24-9-10-24/h3-8,11-12,15-16,24,27,30,37H,1-2,9-10,13-14,17-18H2,(H,34,38)
• InChIKey: RWIJCQSPIAWKHE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?

The IUPAC name of N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide (CID 134248874) is N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide.

What is the SMILES notation for N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?

The canonical SMILES for N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(F)c1)C1=NOCc2cc(-c3ccc(F)cc3)ccc21.

What is the InChIKey of N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?

The InChIKey is RWIJCQSPIAWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O4/c32-23-7-3-19(4-8-23)20-5-11-25-22(15-20)18-39-35-29(25)31(38)34-27(17-36-13-1-2-14-36)30(37)21-6-12-28(26(33)16-21)40-24-9-10-24/h3-8,11-12,15-16,24,27,30,37H,1-2,9-10,13-14,17-18H2,(H,34,38).

What are the key properties of N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?

N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide is sourced from PubChem (CID 134248874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).