4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one

C21H28FN3O2S — CID 142566937

IUPAC4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
SMILESCNCCC(Oc1ccc(CN2CCN(C)CCC2=O)c(F)c1)c1cccs1
InChIInChI=1S/C21H28FN3O2S/c1-23-9-7-19(20-4-3-13-28-20)27-17-6-5-16(18(22)14-17)15-25-12-11-24(2)10-8-21(25)26/h3-6,13-14,19,23H,7-12,15H2,1-2H3
InChIKeyRGIHUXUHGWQLOP-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.28
Rot. Bonds8

About 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one

4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one (PubChem CID 142566937) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
PubChem CID142566937
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
SMILESCNCCC(Oc1ccc(CN2CCN(C)CCC2=O)c(F)c1)c1cccs1
InChIInChI=1S/C21H28FN3O2S/c1-23-9-7-19(20-4-3-13-28-20)27-17-6-5-16(18(22)14-17)15-25-12-11-24(2)10-8-21(25)26/h3-6,13-14,19,23H,7-12,15H2,1-2H3
InChIKeyRGIHUXUHGWQLOP-UHFFFAOYSA-N
XLogP3.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one with MolForge

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Related Compounds

1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 155071986
(3R)-N-methyl-3-[3-(1-methylpiperidin-4-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 137371830
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
4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione
CID 142567029
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566868
2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
CID 159790140
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 142566951
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 158366843
3-[1-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperidin-4-yl]phenol
CID 138560347

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one (CID 142566937) is 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one is CNCCC(Oc1ccc(CN2CCN(C)CCC2=O)c(F)c1)c1cccs1.
What is the InChIKey of 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is RGIHUXUHGWQLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-23-9-7-19(20-4-3-13-28-20)27-17-6-5-16(18(22)14-17)15-25-12-11-24(2)10-8-21(25)26/h3-6,13-14,19,23H,7-12,15H2,1-2H3.
What are the key properties of 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one?
4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 405.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 142566937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).