(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]-5-methylphenoxy]butanoic acid

C32H33ClFN3O6 — CID 50997106

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]-5-methylphenoxy]butanoic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(N4C(=O)C(C)(C)Oc5ncc(Cl)cc54)CC3)c(F)c2)c(O[C@H](C)CC(=O)O)c1
InChIInChI=1S/C32H33ClFN3O6/c1-18-5-7-23(27(13-18)42-19(2)14-28(38)39)20-6-8-24(25(34)15-20)30(40)36-11-9-22(10-12-36)37-26-16-21(33)17-35-29(26)43-32(3,4)31(37)41/h5-8,13,15-17,19,22H,9-12,14H2,1-4H3,(H,38,39)/t19-/m1/s1
InChIKeyAHTIYRKVYYNSED-LJQANCHMSA-N
MW610.08 g/mol
LogP5.90
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]-5-methylphenoxy]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]-5-methylphenoxy]butanoic acid (PubChem CID 50997106) has the molecular formula C32H33ClFN3O6 and a molecular weight of 610.08 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]-5-methylphenoxy]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]-5-methylphenoxy]butanoic acid
PubChem CID50997106
Molecular FormulaC32H33ClFN3O6
Molecular Weight610.08 g/mol
Exact Mass609.20
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]-5-methylphenoxy]butanoic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(N4C(=O)C(C)(C)Oc5ncc(Cl)cc54)CC3)c(F)c2)c(O[C@H](C)CC(=O)O)c1
InChIInChI=1S/C32H33ClFN3O6/c1-18-5-7-23(27(13-18)42-19(2)14-28(38)39)20-6-8-24(25(34)15-20)30(40)36-11-9-22(10-12-36)37-26-16-21(33)17-35-29(26)43-32(3,4)31(37)41/h5-8,13,15-17,19,22H,9-12,14H2,1-4H3,(H,38,39)/t19-/m1/s1
InChIKeyAHTIYRKVYYNSED-LJQANCHMSA-N
XLogP5.90
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 ≤ 55.90
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]-5-methylphenoxy]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]-3-fluorophenyl]-5-methylphenoxy]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]-5-methylphenoxy]butanoic acid (CID 50997106) 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]-5-methylphenoxy]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]-5-methylphenoxy]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]-5-methylphenoxy]butanoic acid is Cc1ccc(-c2ccc(C(=O)N3CCC(N4C(=O)C(C)(C)Oc5ncc(Cl)cc54)CC3)c(F)c2)c(O[C@H](C)CC(=O)O)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]-5-methylphenoxy]butanoic acid?
The InChIKey is AHTIYRKVYYNSED-LJQANCHMSA-N. The full InChI is InChI=1S/C32H33ClFN3O6/c1-18-5-7-23(27(13-18)42-19(2)14-28(38)39)20-6-8-24(25(34)15-20)30(40)36-11-9-22(10-12-36)37-26-16-21(33)17-35-29(26)43-32(3,4)31(37)41/h5-8,13,15-17,19,22H,9-12,14H2,1-4H3,(H,38,39)/t19-/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]-5-methylphenoxy]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]-5-methylphenoxy]butanoic acid has a molecular weight of 610.08 g/mol, XLogP of 5.90, 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]-5-methylphenoxy]butanoic acid is sourced from PubChem (CID 50997106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).