(2S)-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]-2-methylpropanoic acid

C30H28ClF2N3O6 — CID 50996224

IUPAC(2S)-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]-2-methylpropanoic acid
SMILESC[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4cc(F)ccc4OC[C@H](C)C(=O)O)cc3F)CC2)C1=O
InChIInChI=1S/C30H28ClF2N3O6/c1-16(30(39)40)15-41-26-6-4-20(32)13-23(26)18-3-5-22(24(33)11-18)29(38)35-9-7-21(8-10-35)36-25-12-19(31)14-34-27(25)42-17(2)28(36)37/h3-6,11-14,16-17,21H,7-10,15H2,1-2H3,(H,39,40)/t16-,17-/m0/s1
InChIKeyVCHNBKQUTGRXFD-IRXDYDNUSA-N
MW600.02 g/mol
LogP5.20
Rot. Bonds7

About (2S)-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]-2-methylpropanoic acid

(2S)-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]-2-methylpropanoic acid (PubChem CID 50996224) has the molecular formula C30H28ClF2N3O6 and a molecular weight of 600.02 g/mol. Its IUPAC name is (2S)-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]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-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]-2-methylpropanoic acid
PubChem CID50996224
Molecular FormulaC30H28ClF2N3O6
Molecular Weight600.02 g/mol
Exact Mass599.16
IUPAC Name(2S)-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]-2-methylpropanoic acid
SMILESC[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4cc(F)ccc4OC[C@H](C)C(=O)O)cc3F)CC2)C1=O
InChIInChI=1S/C30H28ClF2N3O6/c1-16(30(39)40)15-41-26-6-4-20(32)13-23(26)18-3-5-22(24(33)11-18)29(38)35-9-7-21(8-10-35)36-25-12-19(31)14-34-27(25)42-17(2)28(36)37/h3-6,11-14,16-17,21H,7-10,15H2,1-2H3,(H,39,40)/t16-,17-/m0/s1
InChIKeyVCHNBKQUTGRXFD-IRXDYDNUSA-N
XLogP5.20
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.02
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-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]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-methylpropanoic acid?
The IUPAC name of (2S)-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]-2-methylpropanoic acid (CID 50996224) is (2S)-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]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-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]-2-methylpropanoic acid?
The canonical SMILES for (2S)-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]-2-methylpropanoic acid is C[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4cc(F)ccc4OC[C@H](C)C(=O)O)cc3F)CC2)C1=O.
What is the InChIKey of (2S)-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]-2-methylpropanoic acid?
The InChIKey is VCHNBKQUTGRXFD-IRXDYDNUSA-N. The full InChI is InChI=1S/C30H28ClF2N3O6/c1-16(30(39)40)15-41-26-6-4-20(32)13-23(26)18-3-5-22(24(33)11-18)29(38)35-9-7-21(8-10-35)36-25-12-19(31)14-34-27(25)42-17(2)28(36)37/h3-6,11-14,16-17,21H,7-10,15H2,1-2H3,(H,39,40)/t16-,17-/m0/s1.
What are the key properties of (2S)-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]-2-methylpropanoic acid?
(2S)-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]-2-methylpropanoic acid has a molecular weight of 600.02 g/mol, XLogP of 5.20, 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-[(3S)-7-chloro-3-methyl-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 50996224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).