(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H22FN3O2S — CID 72860393

About (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72860393) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

• Compound Name: (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• PubChem CID: 72860393
• Molecular Formula: C19H22FN3O2S
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.14
• IUPAC Name: (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• SMILES: COc1ccc(F)c(CN2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)c1
• InChI: InChI=1S/C19H22FN3O2S/c1-25-17-4-5-18(20)14(6-17)8-22-7-13-2-3-16(10-22)23(19(13)24)9-15-11-26-12-21-15/h4-6,11-13,16H,2-3,7-10H2,1H3/t13-,16+/m0/s1
• InChIKey: NEAVYGDGMQERJF-XJKSGUPXSA-N
• XLogP: 2.91
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

The IUPAC name of (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72860393) is (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

What is the SMILES notation for (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

The canonical SMILES for (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccc(F)c(CN2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)c1.

What is the InChIKey of (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

The InChIKey is NEAVYGDGMQERJF-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-25-17-4-5-18(20)14(6-17)8-22-7-13-2-3-16(10-22)23(19(13)24)9-15-11-26-12-21-15/h4-6,11-13,16H,2-3,7-10H2,1H3/t13-,16+/m0/s1.

What are the key properties of (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?

(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 375.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72860393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).