(3R)-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]butanoic acid

C30H29ClFN3O6 — CID 50996399

IUPAC(3R)-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]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)[C@H](C)Oc4ncc(Cl)cc43)CC2)c(F)c1
InChIInChI=1S/C30H29ClFN3O6/c1-17(13-27(36)37)40-26-6-4-3-5-22(26)19-7-8-23(24(32)14-19)30(39)34-11-9-21(10-12-34)35-25-15-20(31)16-33-28(25)41-18(2)29(35)38/h3-8,14-18,21H,9-13H2,1-2H3,(H,36,37)/t17-,18+/m1/s1
InChIKeyJCPDIDKBFXMDCT-MSOLQXFVSA-N
MW582.03 g/mol
LogP5.20
Rot. Bonds7

About (3R)-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]butanoic acid

(3R)-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]butanoic acid (PubChem CID 50996399) has the molecular formula C30H29ClFN3O6 and a molecular weight of 582.03 g/mol. Its IUPAC name is (3R)-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]butanoic acid.

Molecular Properties

Compound Name(3R)-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]butanoic acid
PubChem CID50996399
Molecular FormulaC30H29ClFN3O6
Molecular Weight582.03 g/mol
Exact Mass581.17
IUPAC Name(3R)-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]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)[C@H](C)Oc4ncc(Cl)cc43)CC2)c(F)c1
InChIInChI=1S/C30H29ClFN3O6/c1-17(13-27(36)37)40-26-6-4-3-5-22(26)19-7-8-23(24(32)14-19)30(39)34-11-9-21(10-12-34)35-25-15-20(31)16-33-28(25)41-18(2)29(35)38/h3-8,14-18,21H,9-13H2,1-2H3,(H,36,37)/t17-,18+/m1/s1
InChIKeyJCPDIDKBFXMDCT-MSOLQXFVSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-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]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]butanoic acid?
The IUPAC name of (3R)-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]butanoic acid (CID 50996399) is (3R)-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]butanoic acid.
What is the SMILES notation for (3R)-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]butanoic acid?
The canonical SMILES for (3R)-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]butanoic acid is C[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)[C@H](C)Oc4ncc(Cl)cc43)CC2)c(F)c1.
What is the InChIKey of (3R)-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]butanoic acid?
The InChIKey is JCPDIDKBFXMDCT-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H29ClFN3O6/c1-17(13-27(36)37)40-26-6-4-3-5-22(26)19-7-8-23(24(32)14-19)30(39)34-11-9-21(10-12-34)35-25-15-20(31)16-33-28(25)41-18(2)29(35)38/h3-8,14-18,21H,9-13H2,1-2H3,(H,36,37)/t17-,18+/m1/s1.
What are the key properties of (3R)-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]butanoic acid?
(3R)-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]butanoic acid has a molecular weight of 582.03 g/mol, XLogP of 5.20, 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-[(3S)-7-chloro-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid is sourced from PubChem (CID 50996399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).