(2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one

C22H22FN3O3 — CID 92551387

About (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one

(2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 92551387) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
• PubChem CID: 92551387
• Molecular Formula: C22H22FN3O3
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.16
• IUPAC Name: (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
• SMILES: COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)[C@@H](C)Oc2ccccc2F)cc1
• InChI: InChI=1S/C22H22FN3O3/c1-14(29-19-6-4-3-5-17(19)23)22(27)26-12-11-18-20(25-13-24-18)21(26)15-7-9-16(28-2)10-8-15/h3-10,13-14,21H,11-12H2,1-2H3,(H,24,25)/t14-,21+/m1/s1
• InChIKey: GJOAUNXQWCUCMD-SZNDQCEHSA-N
• XLogP: 3.50
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?

The IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one (CID 92551387) is (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one is COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)[C@@H](C)Oc2ccccc2F)cc1.

What is the InChIKey of (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?

The InChIKey is GJOAUNXQWCUCMD-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(29-19-6-4-3-5-17(19)23)22(27)26-12-11-18-20(25-13-24-18)21(26)15-7-9-16(28-2)10-8-15/h3-10,13-14,21H,11-12H2,1-2H3,(H,24,25)/t14-,21+/m1/s1.

What are the key properties of (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?

(2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 395.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 92551387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).