5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid

C19H22FN3O4 — CID 137337650

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CC[C@@H]4CC[C@H](C3)N4C)c2C(=O)O)ccc1F
InChIInChI=1S/C19H22FN3O4/c1-22-12-4-5-13(22)10-23(8-7-12)18-16(19(24)25)17(27-21-18)11-3-6-14(20)15(9-11)26-2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyBFLQXWRTTNVJAU-QWHCGFSZSA-N
MW375.40 g/mol
LogP2.86
Rot. Bonds4

About 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 137337650) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID137337650
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CC[C@@H]4CC[C@H](C3)N4C)c2C(=O)O)ccc1F
InChIInChI=1S/C19H22FN3O4/c1-22-12-4-5-13(22)10-23(8-7-12)18-16(19(24)25)17(27-21-18)11-3-6-14(20)15(9-11)26-2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyBFLQXWRTTNVJAU-QWHCGFSZSA-N
XLogP2.86
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid (CID 137337650) is 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N3CC[C@@H]4CC[C@H](C3)N4C)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is BFLQXWRTTNVJAU-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-22-12-4-5-13(22)10-23(8-7-12)18-16(19(24)25)17(27-21-18)11-3-6-14(20)15(9-11)26-2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3,(H,24,25)/t12-,13+/m0/s1.
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 137337650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).