(3R)-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]butanoic acid

C31H31ClFN3O6 — CID 50995873

IUPAC(3R)-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]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1
InChIInChI=1S/C31H31ClFN3O6/c1-18(14-27(37)38)41-26-7-5-4-6-22(26)19-8-9-23(24(33)15-19)29(39)35-12-10-21(11-13-35)36-25-16-20(32)17-34-28(25)42-31(2,3)30(36)40/h4-9,15-18,21H,10-14H2,1-3H3,(H,37,38)/t18-/m1/s1
InChIKeyUQCBLRFFKIVVME-GOSISDBHSA-N
MW596.06 g/mol
LogP5.59
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]-3-fluorophenyl]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]-3-fluorophenyl]phenoxy]butanoic acid (PubChem CID 50995873) has the molecular formula C31H31ClFN3O6 and a molecular weight of 596.06 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]-3-fluorophenyl]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]-3-fluorophenyl]phenoxy]butanoic acid
PubChem CID50995873
Molecular FormulaC31H31ClFN3O6
Molecular Weight596.06 g/mol
Exact Mass595.19
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]-3-fluorophenyl]phenoxy]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1
InChIInChI=1S/C31H31ClFN3O6/c1-18(14-27(37)38)41-26-7-5-4-6-22(26)19-8-9-23(24(33)15-19)29(39)35-12-10-21(11-13-35)36-25-16-20(32)17-34-28(25)42-31(2,3)30(36)40/h4-9,15-18,21H,10-14H2,1-3H3,(H,37,38)/t18-/m1/s1
InChIKeyUQCBLRFFKIVVME-GOSISDBHSA-N
XLogP5.59
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 ≤ 55.59
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]-3-fluorophenyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-fluorophenyl]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]-3-fluorophenyl]phenoxy]butanoic acid (CID 50995873) is (3R)-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]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]-3-fluorophenyl]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]-3-fluorophenyl]phenoxy]butanoic acid is C[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1.
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]-3-fluorophenyl]phenoxy]butanoic acid?
The InChIKey is UQCBLRFFKIVVME-GOSISDBHSA-N. The full InChI is InChI=1S/C31H31ClFN3O6/c1-18(14-27(37)38)41-26-7-5-4-6-22(26)19-8-9-23(24(33)15-19)29(39)35-12-10-21(11-13-35)36-25-16-20(32)17-34-28(25)42-31(2,3)30(36)40/h4-9,15-18,21H,10-14H2,1-3H3,(H,37,38)/t18-/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]-3-fluorophenyl]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]-3-fluorophenyl]phenoxy]butanoic acid has a molecular weight of 596.06 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 (3R)-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]butanoic acid is sourced from PubChem (CID 50995873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).