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

C23H26N4O2S — CID 142566976

IUPAC1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1cccc(N2CCN(C)c3cccnc3C2=O)c1)c1cccs1
InChIInChI=1S/C23H26N4O2S/c1-24-12-10-20(21-9-5-15-30-21)29-18-7-3-6-17(16-18)27-14-13-26(2)19-8-4-11-25-22(19)23(27)28/h3-9,11,15-16,20,24H,10,12-14H2,1-2H3
InChIKeyDXVNGVMZAPBUCS-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.97
Rot. Bonds7

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

1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one (PubChem CID 142566976) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
PubChem CID142566976
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1cccc(N2CCN(C)c3cccnc3C2=O)c1)c1cccs1
InChIInChI=1S/C23H26N4O2S/c1-24-12-10-20(21-9-5-15-30-21)29-18-7-3-6-17(16-18)27-14-13-26(2)19-8-4-11-25-22(19)23(27)28/h3-9,11,15-16,20,24H,10,12-14H2,1-2H3
InChIKeyDXVNGVMZAPBUCS-UHFFFAOYSA-N
XLogP3.97
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one (CID 142566976) is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one is CNCCC(Oc1cccc(N2CCN(C)c3cccnc3C2=O)c1)c1cccs1.
What is the InChIKey of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
The InChIKey is DXVNGVMZAPBUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-24-12-10-20(21-9-5-15-30-21)29-18-7-3-6-17(16-18)27-14-13-26(2)19-8-4-11-25-22(19)23(27)28/h3-9,11,15-16,20,24H,10,12-14H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one has a molecular weight of 422.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 142566976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).