(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid

C31H30ClF2N3O6 — CID 50996401

IUPAC(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1cc(F)c(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)cc1F
InChIInChI=1S/C31H30ClF2N3O6/c1-17(12-27(38)39)42-26-7-5-4-6-20(26)21-14-24(34)22(15-23(21)33)29(40)36-10-8-19(9-11-36)37-25-13-18(32)16-35-28(25)43-31(2,3)30(37)41/h4-7,13-17,19H,8-12H2,1-3H3,(H,38,39)/t17-/m1/s1
InChIKeyLVBGPYRQVZDVTF-QGZVFWFLSA-N
MW614.05 g/mol
LogP5.73
Rot. Bonds7

About (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid

(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid (PubChem CID 50996401) has the molecular formula C31H30ClF2N3O6 and a molecular weight of 614.05 g/mol. Its IUPAC name is (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid
PubChem CID50996401
Molecular FormulaC31H30ClF2N3O6
Molecular Weight614.05 g/mol
Exact Mass613.18
IUPAC Name(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1cc(F)c(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)cc1F
InChIInChI=1S/C31H30ClF2N3O6/c1-17(12-27(38)39)42-26-7-5-4-6-20(26)21-14-24(34)22(15-23(21)33)29(40)36-10-8-19(9-11-36)37-25-13-18(32)16-35-28(25)43-31(2,3)30(37)41/h4-7,13-17,19H,8-12H2,1-3H3,(H,38,39)/t17-/m1/s1
InChIKeyLVBGPYRQVZDVTF-QGZVFWFLSA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid?
The IUPAC name of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid (CID 50996401) is (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid.
What is the SMILES notation for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid?
The canonical SMILES for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid is C[C@H](CC(=O)O)Oc1ccccc1-c1cc(F)c(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)cc1F.
What is the InChIKey of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid?
The InChIKey is LVBGPYRQVZDVTF-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H30ClF2N3O6/c1-17(12-27(38)39)42-26-7-5-4-6-20(26)21-14-24(34)22(15-23(21)33)29(40)36-10-8-19(9-11-36)37-25-13-18(32)16-35-28(25)43-31(2,3)30(37)41/h4-7,13-17,19H,8-12H2,1-3H3,(H,38,39)/t17-/m1/s1.
What are the key properties of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid?
(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid has a molecular weight of 614.05 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl)piperidine-1-carbonyl]-2,5-difluorophenyl]phenoxy]butanoic acid is sourced from PubChem (CID 50996401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).