4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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

C30H32F2N4O5S — CID 67393403

IUPAC4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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(F)cc3-c3nc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21
InChIInChI=1S/C30H32F2N4O5S/c1-35-8-11-41-24-13-19(16-33-28(24)35)22-5-2-20(31)15-23(22)26-27(32)42-30(34-26)36(21-3-4-21)29(39)18(14-25(37)38)12-17-6-9-40-10-7-17/h2,5,13,15-18,21H,3-4,6-12,14H2,1H3,(H,37,38)
InChIKeyJKDPOTFYHWHYTL-UHFFFAOYSA-N
MW598.67 g/mol
LogP5.38
Rot. Bonds9

About 4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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-fluoro-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 67393403) has the molecular formula C30H32F2N4O5S and a molecular weight of 598.67 g/mol. Its IUPAC name is 4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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-fluoro-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 CID67393403
Molecular FormulaC30H32F2N4O5S
Molecular Weight598.67 g/mol
Exact Mass598.21
IUPAC Name4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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(F)cc3-c3nc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21
InChIInChI=1S/C30H32F2N4O5S/c1-35-8-11-41-24-13-19(16-33-28(24)35)22-5-2-20(31)15-23(22)26-27(32)42-30(34-26)36(21-3-4-21)29(39)18(14-25(37)38)12-17-6-9-40-10-7-17/h2,5,13,15-18,21H,3-4,6-12,14H2,1H3,(H,37,38)
InChIKeyJKDPOTFYHWHYTL-UHFFFAOYSA-N
XLogP5.38
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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-fluoro-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-fluoro-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 67393403) is 4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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-fluoro-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-fluoro-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(F)cc3-c3nc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21.
What is the InChIKey of 4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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 JKDPOTFYHWHYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O5S/c1-35-8-11-41-24-13-19(16-33-28(24)35)22-5-2-20(31)15-23(22)26-27(32)42-30(34-26)36(21-3-4-21)29(39)18(14-25(37)38)12-17-6-9-40-10-7-17/h2,5,13,15-18,21H,3-4,6-12,14H2,1H3,(H,37,38).
What are the key properties of 4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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-fluoro-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 598.67 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[5-fluoro-4-[5-fluoro-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 67393403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).