7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one

C15H19FN2O8 — CID 140867589

IUPAC7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one
SMILESCOc1cc2c(=O)[nH]cnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C(O)F
InChIInChI=1S/C15H19FN2O8/c1-25-8-2-6-7(17-5-18-15(6)24)3-9(8)26-10(4-19)11(20)12(21)13(22)14(16)23/h2-3,5,10-14,19-23H,4H2,1H3,(H,17,18,24)/t10-,11+,12-,13+,14?/m0/s1
InChIKeyJIODHOMOGLAUAU-IZXDZPFWSA-N
MW374.32 g/mol
LogP-1.96
Rot. Bonds8

About 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one

7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one (PubChem CID 140867589) has the molecular formula C15H19FN2O8 and a molecular weight of 374.32 g/mol. Its IUPAC name is 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one
PubChem CID140867589
Molecular FormulaC15H19FN2O8
Molecular Weight374.32 g/mol
Exact Mass374.11
IUPAC Name7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one
SMILESCOc1cc2c(=O)[nH]cnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C(O)F
InChIInChI=1S/C15H19FN2O8/c1-25-8-2-6-7(17-5-18-15(6)24)3-9(8)26-10(4-19)11(20)12(21)13(22)14(16)23/h2-3,5,10-14,19-23H,4H2,1H3,(H,17,18,24)/t10-,11+,12-,13+,14?/m0/s1
InChIKeyJIODHOMOGLAUAU-IZXDZPFWSA-N
XLogP-1.96
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.32
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

6,7-dimethoxy-3H-quinazolin-4-one;formamide
CID 158241473
6-methoxy-7-[2-(2-methoxyethoxy)ethoxy]-3H-quinazolin-4-one
CID 135742285
7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one
CID 135589778
7-methoxy-6-methyl-3H-quinazolin-4-one
CID 135980182
6,7-bis(2-methoxyethoxy)-3H-quinazolin-4-one;ethane
CID 143274794
6-methoxy-7-(2-pyrrol-1-ylethoxy)-3H-quinazolin-4-one
CID 135442261
6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride
CID 135549386
6-acetyl-7-methoxy-3H-quinazolin-4-one
CID 137176609
(2R,3R,4R,5R)-2-fluoro-5-[4-(4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243618
7-(2-imidazol-1-ylethoxy)-6-methoxy-3H-quinazolin-4-one
CID 135490844
7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxy-3H-quinazolin-4-one
CID 135496860
(2R,3R,4R,5R)-2-fluoro-5-[4-(2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243565

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one?
The IUPAC name of 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one (CID 140867589) is 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one is COc1cc2c(=O)[nH]cnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C(O)F.
What is the InChIKey of 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one?
The InChIKey is JIODHOMOGLAUAU-IZXDZPFWSA-N. The full InChI is InChI=1S/C15H19FN2O8/c1-25-8-2-6-7(17-5-18-15(6)24)3-9(8)26-10(4-19)11(20)12(21)13(22)14(16)23/h2-3,5,10-14,19-23H,4H2,1H3,(H,17,18,24)/t10-,11+,12-,13+,14?/m0/s1.
What are the key properties of 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one?
7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one has a molecular weight of 374.32 g/mol, XLogP of -1.96, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 140867589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).