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

C32H33ClFN3O6 — CID 50995875

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

(2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid (PubChem CID 50995875) has the molecular formula C32H33ClFN3O6 and a molecular weight of 610.08 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid
• PubChem CID: 50995875
• Molecular Formula: C32H33ClFN3O6
• Molecular Weight: 610.08 g/mol
• Exact Mass: 609.20
• IUPAC Name: (2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid
• SMILES: CC[C@@H](COc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O
• InChI: InChI=1S/C32H33ClFN3O6/c1-4-19(30(39)40)18-42-27-8-6-5-7-23(27)20-9-10-24(25(34)15-20)29(38)36-13-11-22(12-14-36)37-26-16-21(33)17-35-28(26)43-32(2,3)31(37)41/h5-10,15-17,19,22H,4,11-14,18H2,1-3H3,(H,39,40)/t19-/m0/s1
• InChIKey: UVIVVLFZYWPXJA-IBGZPJMESA-N
• XLogP: 5.84
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.08
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid (CID 50995875) is (2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid is CC[C@@H](COc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O.

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

The InChIKey is UVIVVLFZYWPXJA-IBGZPJMESA-N. The full InChI is InChI=1S/C32H33ClFN3O6/c1-4-19(30(39)40)18-42-27-8-6-5-7-23(27)20-9-10-24(25(34)15-20)29(38)36-13-11-22(12-14-36)37-26-16-21(33)17-35-28(26)43-32(2,3)31(37)41/h5-10,15-17,19,22H,4,11-14,18H2,1-3H3,(H,39,40)/t19-/m0/s1.

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

(2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid has a molecular weight of 610.08 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]methyl]butanoic acid is sourced from PubChem (CID 50995875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).