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

C24H28N4O3S — CID 142567051

IUPAC8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1cccc(N2CCN(C)c3nc(OC)ccc3C2=O)c1)c1cccs1
InChIInChI=1S/C24H28N4O3S/c1-25-12-11-20(21-8-5-15-32-21)31-18-7-4-6-17(16-18)28-14-13-27(2)23-19(24(28)29)9-10-22(26-23)30-3/h4-10,15-16,20,25H,11-14H2,1-3H3/t20-/m0/s1
InChIKeySOALXNOFBIRPAX-FQEVSTJZSA-N
MW452.58 g/mol
LogP3.98
Rot. Bonds8

About 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142567051) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142567051
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1cccc(N2CCN(C)c3nc(OC)ccc3C2=O)c1)c1cccs1
InChIInChI=1S/C24H28N4O3S/c1-25-12-11-20(21-8-5-15-32-21)31-18-7-4-6-17(16-18)28-14-13-27(2)23-19(24(28)29)9-10-22(26-23)30-3/h4-10,15-16,20,25H,11-14H2,1-3H3/t20-/m0/s1
InChIKeySOALXNOFBIRPAX-FQEVSTJZSA-N
XLogP3.98
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142567051) is 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(OC)ccc3C2=O)c1)c1cccs1.
What is the InChIKey of 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is SOALXNOFBIRPAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-25-12-11-20(21-8-5-15-32-21)31-18-7-4-6-17(16-18)28-14-13-27(2)23-19(24(28)29)9-10-22(26-23)30-3/h4-10,15-16,20,25H,11-14H2,1-3H3/t20-/m0/s1.
What are the key properties of 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 452.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142567051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).