N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C23H28FN3O4 — CID 70949951

About N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 70949951) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 70949951
• Molecular Formula: C23H28FN3O4
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.21
• IUPAC Name: N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: CNc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCO2
• InChI: InChI=1S/C23H28FN3O4/c1-25-18-10-19(22-21(11-18)30-8-9-31-22)23(29)26-12-16-6-7-27(14-20(16)28)13-15-2-4-17(24)5-3-15/h2-5,10-11,16,20,25,28H,6-9,12-14H2,1H3,(H,26,29)/t16-,20?/m0/s1
• InChIKey: HVBXEXYCLCEPJE-DJZRFWRSSA-N
• XLogP: 2.25
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 70949951) is N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CNc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCO2.

What is the InChIKey of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is HVBXEXYCLCEPJE-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-25-18-10-19(22-21(11-18)30-8-9-31-22)23(29)26-12-16-6-7-27(14-20(16)28)13-15-2-4-17(24)5-3-15/h2-5,10-11,16,20,25,28H,6-9,12-14H2,1H3,(H,26,29)/t16-,20?/m0/s1.

What are the key properties of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 70949951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).