(3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid

C30H28ClF2N3O6 — CID 50996400

About (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid

(3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid (PubChem CID 50996400) has the molecular formula C30H28ClF2N3O6 and a molecular weight of 600.02 g/mol. Its IUPAC name is (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid
• PubChem CID: 50996400
• Molecular Formula: C30H28ClF2N3O6
• Molecular Weight: 600.02 g/mol
• Exact Mass: 599.16
• IUPAC Name: (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid
• SMILES: C[C@H](CC(=O)O)Oc1ccc(F)cc1-c1ccc(C(=O)N2CCC(N3C(=O)[C@H](C)Oc4ncc(Cl)cc43)CC2)c(F)c1
• InChI: InChI=1S/C30H28ClF2N3O6/c1-16(11-27(37)38)41-26-6-4-20(32)14-23(26)18-3-5-22(24(33)12-18)30(40)35-9-7-21(8-10-35)36-25-13-19(31)15-34-28(25)42-17(2)29(36)39/h3-6,12-17,21H,7-11H2,1-2H3,(H,37,38)/t16-,17+/m1/s1
• InChIKey: DHKWSWFVEYICOG-SJORKVTESA-N
• XLogP: 5.34
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.02
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid?

The IUPAC name of (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid (CID 50996400) is (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid.

What is the SMILES notation for (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid?

The canonical SMILES for (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid is C[C@H](CC(=O)O)Oc1ccc(F)cc1-c1ccc(C(=O)N2CCC(N3C(=O)[C@H](C)Oc4ncc(Cl)cc43)CC2)c(F)c1.

What is the InChIKey of (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid?

The InChIKey is DHKWSWFVEYICOG-SJORKVTESA-N. The full InChI is InChI=1S/C30H28ClF2N3O6/c1-16(11-27(37)38)41-26-6-4-20(32)14-23(26)18-3-5-22(24(33)12-18)30(40)35-9-7-21(8-10-35)36-25-13-19(31)15-34-28(25)42-17(2)29(36)39/h3-6,12-17,21H,7-11H2,1-2H3,(H,37,38)/t16-,17+/m1/s1.

What are the key properties of (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid?

(3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid has a molecular weight of 600.02 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[4-[4-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-4-fluorophenoxy]butanoic acid is sourced from PubChem (CID 50996400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).