4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one

C24H27FN4O3S — CID 138633214

About 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one

4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one (PubChem CID 138633214) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one
• PubChem CID: 138633214
• Molecular Formula: C24H27FN4O3S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.18
• IUPAC Name: 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one
• SMILES: CNCC[C@@](O)(Oc1ccc(CN2CCN(C)c3ccncc3C2=O)c(F)c1)c1cccs1
• InChI: InChI=1S/C24H27FN4O3S/c1-26-10-8-24(31,22-4-3-13-33-22)32-18-6-5-17(20(25)14-18)16-29-12-11-28(2)21-7-9-27-15-19(21)23(29)30/h3-7,9,13-15,26,31H,8,10-12,16H2,1-2H3/t24-/m1/s1
• InChIKey: BVKMQVAQRKBRAQ-XMMPIXPASA-N
• XLogP: 3.21
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one?

The IUPAC name of 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one (CID 138633214) is 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one.

What is the SMILES notation for 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one?

The canonical SMILES for 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one is CNCC[C@@](O)(Oc1ccc(CN2CCN(C)c3ccncc3C2=O)c(F)c1)c1cccs1.

What is the InChIKey of 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one?

The InChIKey is BVKMQVAQRKBRAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-26-10-8-24(31,22-4-3-13-33-22)32-18-6-5-17(20(25)14-18)16-29-12-11-28(2)21-7-9-27-15-19(21)23(29)30/h3-7,9,13-15,26,31H,8,10-12,16H2,1-2H3/t24-/m1/s1.

What are the key properties of 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one?

4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one has a molecular weight of 470.57 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 138633214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).