6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C29H28F2N2O4 — CID 151768251

About 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 151768251) has the molecular formula C29H28F2N2O4 and a molecular weight of 506.55 g/mol. Its IUPAC name is 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 151768251
• Molecular Formula: C29H28F2N2O4
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.20
• IUPAC Name: 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(C(=O)N3CCC([C@@H](c4ccc(F)cc4)c4cccc(OCCF)c4)CC3)cc2N1
• InChI: InChI=1S/C29H28F2N2O4/c30-12-15-36-24-3-1-2-21(16-24)28(19-4-7-23(31)8-5-19)20-10-13-33(14-11-20)29(35)22-6-9-26-25(17-22)32-27(34)18-37-26/h1-9,16-17,20,28H,10-15,18H2,(H,32,34)/t28-/m1/s1
• InChIKey: RSAWIBWJYLECAW-MUUNZHRXSA-N
• XLogP: 5.19
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 151768251) is 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC([C@@H](c4ccc(F)cc4)c4cccc(OCCF)c4)CC3)cc2N1.

What is the InChIKey of 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The InChIKey is RSAWIBWJYLECAW-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28F2N2O4/c30-12-15-36-24-3-1-2-21(16-24)28(19-4-7-23(31)8-5-19)20-10-13-33(14-11-20)29(35)22-6-9-26-25(17-22)32-27(34)18-37-26/h1-9,16-17,20,28H,10-15,18H2,(H,32,34)/t28-/m1/s1.

What are the key properties of 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 506.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 151768251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).