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

C31H31ClFN3O6 — CID 50996223

IUPAC(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid
SMILESC[C@@H](COc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C31H31ClFN3O6/c1-18(29(38)39)17-41-26-7-5-4-6-22(26)19-8-9-23(24(33)14-19)28(37)35-12-10-21(11-13-35)36-25-15-20(32)16-34-27(25)42-31(2,3)30(36)40/h4-9,14-16,18,21H,10-13,17H2,1-3H3,(H,38,39)/t18-/m0/s1
InChIKeyUVQFFOWWDZUKFJ-SFHVURJKSA-N
MW596.06 g/mol
LogP5.45
Rot. Bonds7

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

(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 50996223) has the molecular formula C31H31ClFN3O6 and a molecular weight of 596.06 g/mol. Its IUPAC name is (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid
PubChem CID50996223
Molecular FormulaC31H31ClFN3O6
Molecular Weight596.06 g/mol
Exact Mass595.19
IUPAC Name(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid
SMILESC[C@@H](COc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C31H31ClFN3O6/c1-18(29(38)39)17-41-26-7-5-4-6-22(26)19-8-9-23(24(33)14-19)28(37)35-12-10-21(11-13-35)36-25-15-20(32)16-34-27(25)42-31(2,3)30(36)40/h4-9,14-16,18,21H,10-13,17H2,1-3H3,(H,38,39)/t18-/m0/s1
InChIKeyUVQFFOWWDZUKFJ-SFHVURJKSA-N
XLogP5.45
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.06
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid (CID 50996223) is (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid is C[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)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is UVQFFOWWDZUKFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31ClFN3O6/c1-18(29(38)39)17-41-26-7-5-4-6-22(26)19-8-9-23(24(33)14-19)28(37)35-12-10-21(11-13-35)36-25-15-20(32)16-34-27(25)42-31(2,3)30(36)40/h4-9,14-16,18,21H,10-13,17H2,1-3H3,(H,38,39)/t18-/m0/s1.
What are the key properties of (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?
(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 596.06 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 50996223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).