9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane

C24H29FN4O2S2 — CID 161470173

About 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane

9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane (PubChem CID 161470173) has the molecular formula C24H29FN4O2S2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane.

Molecular Properties

• Compound Name: 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
• PubChem CID: 161470173
• Molecular Formula: C24H29FN4O2S2
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.17
• IUPAC Name: 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
• SMILES: CNCC[C@H](Oc1ccc(CN2CCN(C)c3c(F)cncc3C2=O)cc1)c1cccs1.S
• InChI: InChI=1S/C24H27FN4O2S.H2S/c1-26-10-9-21(22-4-3-13-32-22)31-18-7-5-17(6-8-18)16-29-12-11-28(2)23-19(24(29)30)14-27-15-20(23)25;/h3-8,13-15,21,26H,9-12,16H2,1-2H3;1H2/t21-;/m0./s1
• InChIKey: WCYVYJYADCSPGF-BOXHHOBZSA-N
• XLogP: 4.22
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?

The IUPAC name of 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane (CID 161470173) is 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane.

What is the SMILES notation for 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?

The canonical SMILES for 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane is CNCC[C@H](Oc1ccc(CN2CCN(C)c3c(F)cncc3C2=O)cc1)c1cccs1.S.

What is the InChIKey of 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?

The InChIKey is WCYVYJYADCSPGF-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H27FN4O2S.H2S/c1-26-10-9-21(22-4-3-13-32-22)31-18-7-5-17(6-8-18)16-29-12-11-28(2)23-19(24(29)30)14-27-15-20(23)25;/h3-8,13-15,21,26H,9-12,16H2,1-2H3;1H2/t21-;/m0./s1.

What are the key properties of 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?

9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane has a molecular weight of 488.65 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane is sourced from PubChem (CID 161470173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).