(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]phenoxy]-2-methylpropanoic acid

C30H29ClFN3O6 — CID 50996222

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]phenoxy]-2-methylpropanoic acid
SMILESC[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4ccccc4OC[C@H](C)C(=O)O)cc3F)CC2)C1=O
InChIInChI=1S/C30H29ClFN3O6/c1-17(30(38)39)16-40-26-6-4-3-5-22(26)19-7-8-23(24(32)13-19)29(37)34-11-9-21(10-12-34)35-25-14-20(31)15-33-27(25)41-18(2)28(35)36/h3-8,13-15,17-18,21H,9-12,16H2,1-2H3,(H,38,39)/t17-,18-/m0/s1
InChIKeyYKJQNSGTHMFVRQ-ROUUACIJSA-N
MW582.03 g/mol
LogP5.06
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]phenoxy]-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]phenoxy]-2-methylpropanoic acid (PubChem CID 50996222) has the molecular formula C30H29ClFN3O6 and a molecular weight of 582.03 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]phenoxy]-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]phenoxy]-2-methylpropanoic acid
PubChem CID50996222
Molecular FormulaC30H29ClFN3O6
Molecular Weight582.03 g/mol
Exact Mass581.17
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]phenoxy]-2-methylpropanoic acid
SMILESC[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4ccccc4OC[C@H](C)C(=O)O)cc3F)CC2)C1=O
InChIInChI=1S/C30H29ClFN3O6/c1-17(30(38)39)16-40-26-6-4-3-5-22(26)19-7-8-23(24(32)13-19)29(37)34-11-9-21(10-12-34)35-25-14-20(31)15-33-27(25)41-18(2)28(35)36/h3-8,13-15,17-18,21H,9-12,16H2,1-2H3,(H,38,39)/t17-,18-/m0/s1
InChIKeyYKJQNSGTHMFVRQ-ROUUACIJSA-N
XLogP5.06
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.03
LogP ≤ 55.06
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]phenoxy]-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]phenoxy]-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]phenoxy]-2-methylpropanoic acid (CID 50996222) 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]phenoxy]-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]phenoxy]-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]phenoxy]-2-methylpropanoic acid is C[C@@H]1Oc2ncc(Cl)cc2N(C2CCN(C(=O)c3ccc(-c4ccccc4OC[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]phenoxy]-2-methylpropanoic acid?
The InChIKey is YKJQNSGTHMFVRQ-ROUUACIJSA-N. The full InChI is InChI=1S/C30H29ClFN3O6/c1-17(30(38)39)16-40-26-6-4-3-5-22(26)19-7-8-23(24(32)13-19)29(37)34-11-9-21(10-12-34)35-25-14-20(31)15-33-27(25)41-18(2)28(35)36/h3-8,13-15,17-18,21H,9-12,16H2,1-2H3,(H,38,39)/t17-,18-/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]phenoxy]-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]phenoxy]-2-methylpropanoic acid has a molecular weight of 582.03 g/mol, XLogP of 5.06, 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]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 50996222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).