4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C31H34F2N4O6S — CID 67393004

IUPAC4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3nc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21
InChIInChI=1S/C31H34F2N4O6S/c1-36-8-11-42-25-13-20(16-34-29(25)36)23-5-4-22(43-17-32)15-24(23)27-28(33)44-31(35-27)37(21-2-3-21)30(40)19(14-26(38)39)12-18-6-9-41-10-7-18/h4-5,13,15-16,18-19,21H,2-3,6-12,14,17H2,1H3,(H,38,39)
InChIKeyQHZRYSPCJVUEFY-UHFFFAOYSA-N
MW628.70 g/mol
LogP5.55
Rot. Bonds11

About 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67393004) has the molecular formula C31H34F2N4O6S and a molecular weight of 628.70 g/mol. Its IUPAC name is 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67393004
Molecular FormulaC31H34F2N4O6S
Molecular Weight628.70 g/mol
Exact Mass628.22
IUPAC Name4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3nc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21
InChIInChI=1S/C31H34F2N4O6S/c1-36-8-11-42-25-13-20(16-34-29(25)36)23-5-4-22(43-17-32)15-24(23)27-28(33)44-31(35-27)37(21-2-3-21)30(40)19(14-26(38)39)12-18-6-9-41-10-7-18/h4-5,13,15-16,18-19,21H,2-3,6-12,14,17H2,1H3,(H,38,39)
InChIKeyQHZRYSPCJVUEFY-UHFFFAOYSA-N
XLogP5.55
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67393004) is 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN1CCOc2cc(-c3ccc(OCF)cc3-c3nc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21.
What is the InChIKey of 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is QHZRYSPCJVUEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O6S/c1-36-8-11-42-25-13-20(16-34-29(25)36)23-5-4-22(43-17-32)15-24(23)27-28(33)44-31(35-27)37(21-2-3-21)30(40)19(14-26(38)39)12-18-6-9-41-10-7-18/h4-5,13,15-16,18-19,21H,2-3,6-12,14,17H2,1H3,(H,38,39).
What are the key properties of 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 628.70 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[5-fluoro-4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67393004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).