(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid

C31H30ClF2N3O6 — CID 50996931

About (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid

(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid (PubChem CID 50996931) has the molecular formula C31H30ClF2N3O6 and a molecular weight of 614.05 g/mol. Its IUPAC name is (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid
• PubChem CID: 50996931
• Molecular Formula: C31H30ClF2N3O6
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.18
• IUPAC Name: (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid
• SMILES: C[C@H](CC(=O)O)Oc1cc(F)ccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1
• InChI: InChI=1S/C31H30ClF2N3O6/c1-17(12-27(38)39)42-26-15-20(33)5-7-22(26)18-4-6-23(24(34)13-18)29(40)36-10-8-21(9-11-36)37-25-14-19(32)16-35-28(25)43-31(2,3)30(37)41/h4-7,13-17,21H,8-12H2,1-3H3,(H,38,39)/t17-/m1/s1
• InChIKey: XFAHPTDLUZOESV-QGZVFWFLSA-N
• XLogP: 5.73
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid?

The IUPAC name of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid (CID 50996931) is (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid.

What is the SMILES notation for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid?

The canonical SMILES for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid is C[C@H](CC(=O)O)Oc1cc(F)ccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1.

What is the InChIKey of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid?

The InChIKey is XFAHPTDLUZOESV-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H30ClF2N3O6/c1-17(12-27(38)39)42-26-15-20(33)5-7-22(26)18-4-6-23(24(34)13-18)29(40)36-10-8-21(9-11-36)37-25-14-19(32)16-35-28(25)43-31(2,3)30(37)41/h4-7,13-17,21H,8-12H2,1-3H3,(H,38,39)/t17-/m1/s1.

What are the key properties of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid?

(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid has a molecular weight of 614.05 g/mol, XLogP of 5.73, 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-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]-5-fluorophenoxy]butanoic acid is sourced from PubChem (CID 50996931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).