(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]-4-fluorophenoxy]-2-methylpropanoic acid

C31H30ClF2N3O6 — CID 50996225

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]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESC[C@@H](COc1ccc(F)cc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C31H30ClF2N3O6/c1-17(29(39)40)16-42-26-7-5-20(33)14-23(26)18-4-6-22(24(34)12-18)28(38)36-10-8-21(9-11-36)37-25-13-19(32)15-35-27(25)43-31(2,3)30(37)41/h4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,39,40)/t17-/m0/s1
InChIKeyJIHCBCJGZAAHSD-KRWDZBQOSA-N
MW614.05 g/mol
LogP5.59
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]-4-fluorophenoxy]-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]-4-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 50996225) has the molecular formula C31H30ClF2N3O6 and a molecular weight of 614.05 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]-4-fluorophenoxy]-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]-4-fluorophenoxy]-2-methylpropanoic acid
PubChem CID50996225
Molecular FormulaC31H30ClF2N3O6
Molecular Weight614.05 g/mol
Exact Mass613.18
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]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESC[C@@H](COc1ccc(F)cc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C31H30ClF2N3O6/c1-17(29(39)40)16-42-26-7-5-20(33)14-23(26)18-4-6-22(24(34)12-18)28(38)36-10-8-21(9-11-36)37-25-13-19(32)15-35-27(25)43-31(2,3)30(37)41/h4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,39,40)/t17-/m0/s1
InChIKeyJIHCBCJGZAAHSD-KRWDZBQOSA-N
XLogP5.59
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.05
LogP ≤ 55.59
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]-4-fluorophenoxy]-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]-4-fluorophenoxy]-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]-4-fluorophenoxy]-2-methylpropanoic acid (CID 50996225) 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]-4-fluorophenoxy]-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]-4-fluorophenoxy]-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]-4-fluorophenoxy]-2-methylpropanoic acid is C[C@@H](COc1ccc(F)cc1-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]-4-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is JIHCBCJGZAAHSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H30ClF2N3O6/c1-17(29(39)40)16-42-26-7-5-20(33)14-23(26)18-4-6-22(24(34)12-18)28(38)36-10-8-21(9-11-36)37-25-13-19(32)15-35-27(25)43-31(2,3)30(37)41/h4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,39,40)/t17-/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]-4-fluorophenoxy]-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]-4-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 614.05 g/mol, XLogP of 5.59, 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]-4-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 50996225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).