(2R,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]-2-methylbutanoic acid

C32H33ClFN3O6 — CID 50995874

IUPAC(2R,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]-2-methylbutanoic acid
SMILESC[C@@H](Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C32H33ClFN3O6/c1-18(30(39)40)19(2)42-27-8-6-5-7-23(27)20-9-10-24(25(34)15-20)29(38)36-13-11-22(12-14-36)37-26-16-21(33)17-35-28(26)43-32(3,4)31(37)41/h5-10,15-19,22H,11-14H2,1-4H3,(H,39,40)/t18-,19-/m1/s1
InChIKeyKFAJRAXTUBWMOX-RTBURBONSA-N
MW610.08 g/mol
LogP5.84
Rot. Bonds7

About (2R,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]-2-methylbutanoic acid

(2R,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]-2-methylbutanoic acid (PubChem CID 50995874) has the molecular formula C32H33ClFN3O6 and a molecular weight of 610.08 g/mol. Its IUPAC name is (2R,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]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,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]-2-methylbutanoic acid
PubChem CID50995874
Molecular FormulaC32H33ClFN3O6
Molecular Weight610.08 g/mol
Exact Mass609.20
IUPAC Name(2R,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]-2-methylbutanoic acid
SMILESC[C@@H](Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C32H33ClFN3O6/c1-18(30(39)40)19(2)42-27-8-6-5-7-23(27)20-9-10-24(25(34)15-20)29(38)36-13-11-22(12-14-36)37-26-16-21(33)17-35-28(26)43-32(3,4)31(37)41/h5-10,15-19,22H,11-14H2,1-4H3,(H,39,40)/t18-,19-/m1/s1
InChIKeyKFAJRAXTUBWMOX-RTBURBONSA-N
XLogP5.84
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.08
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,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]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,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]-2-methylbutanoic acid?
The IUPAC name of (2R,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]-2-methylbutanoic acid (CID 50995874) is (2R,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]-2-methylbutanoic acid.
What is the SMILES notation for (2R,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]-2-methylbutanoic acid?
The canonical SMILES for (2R,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]-2-methylbutanoic acid is C[C@@H](Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Oc4ncc(Cl)cc43)CC2)c(F)c1)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,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]-2-methylbutanoic acid?
The InChIKey is KFAJRAXTUBWMOX-RTBURBONSA-N. The full InChI is InChI=1S/C32H33ClFN3O6/c1-18(30(39)40)19(2)42-27-8-6-5-7-23(27)20-9-10-24(25(34)15-20)29(38)36-13-11-22(12-14-36)37-26-16-21(33)17-35-28(26)43-32(3,4)31(37)41/h5-10,15-19,22H,11-14H2,1-4H3,(H,39,40)/t18-,19-/m1/s1.
What are the key properties of (2R,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]-2-methylbutanoic acid?
(2R,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]-2-methylbutanoic acid has a molecular weight of 610.08 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,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]-2-methylbutanoic acid is sourced from PubChem (CID 50995874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).