4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C30H32F2N4O6S — CID 67392259

IUPAC4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1
InChIInChI=1S/C30H32F2N4O6S/c1-35-24(37)6-3-18-12-20(15-33-28(18)35)22-5-4-21(42-16-31)14-23(22)26-27(32)43-30(34-26)36(2)29(40)19(13-25(38)39)11-17-7-9-41-10-8-17/h4-5,12,14-15,17,19H,3,6-11,13,16H2,1-2H3,(H,38,39)
InChIKeyJLVPVQQBYROFKY-UHFFFAOYSA-N
MW614.67 g/mol
LogP5.10
Rot. Bonds10

About 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67392259) has the molecular formula C30H32F2N4O6S and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67392259
Molecular FormulaC30H32F2N4O6S
Molecular Weight614.67 g/mol
Exact Mass614.20
IUPAC Name4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1
InChIInChI=1S/C30H32F2N4O6S/c1-35-24(37)6-3-18-12-20(15-33-28(18)35)22-5-4-21(42-16-31)14-23(22)26-27(32)43-30(34-26)36(2)29(40)19(13-25(38)39)11-17-7-9-41-10-8-17/h4-5,12,14-15,17,19H,3,6-11,13,16H2,1-2H3,(H,38,39)
InChIKeyJLVPVQQBYROFKY-UHFFFAOYSA-N
XLogP5.10
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67210235
(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67210344
3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67391588
(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67392847
(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392299
(3R)-4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67392995
(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67392990
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
(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67260979
3-(cyclopentylmethyl)-4-[[4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392282
3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210125
(3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67210083

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67392259) is 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1.
What is the InChIKey of 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is JLVPVQQBYROFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O6S/c1-35-24(37)6-3-18-12-20(15-33-28(18)35)22-5-4-21(42-16-31)14-23(22)26-27(32)43-30(34-26)36(2)29(40)19(13-25(38)39)11-17-7-9-41-10-8-17/h4-5,12,14-15,17,19H,3,6-11,13,16H2,1-2H3,(H,38,39).
What are the key properties of 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 614.67 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67392259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).