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

C24H28N4O2S — CID 142566951

IUPAC1,8-dimethyl-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(C)ccc3C2=O)c1)c1cccs1
InChIInChI=1S/C24H28N4O2S/c1-17-9-10-20-23(26-17)27(3)13-14-28(24(20)29)18-6-4-7-19(16-18)30-21(11-12-25-2)22-8-5-15-31-22/h4-10,15-16,21,25H,11-14H2,1-3H3/t21-/m0/s1
InChIKeyCSMFISHCWWFZFJ-NRFANRHFSA-N
MW436.58 g/mol
LogP4.28
Rot. Bonds7

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

1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142566951) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142566951
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1,8-dimethyl-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(C)ccc3C2=O)c1)c1cccs1
InChIInChI=1S/C24H28N4O2S/c1-17-9-10-20-23(26-17)27(3)13-14-28(24(20)29)18-6-4-7-19(16-18)30-21(11-12-25-2)22-8-5-15-31-22/h4-10,15-16,21,25H,11-14H2,1-3H3/t21-/m0/s1
InChIKeyCSMFISHCWWFZFJ-NRFANRHFSA-N
XLogP4.28
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane
CID 145395801
2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158023036
2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 145395991
2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 146401282
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
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566868
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
(3R)-N-methyl-3-[3-(1-methylpiperidin-4-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 137371830
2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 138633026
4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
CID 142566937
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

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-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 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) is 1,8-dimethyl-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 1,8-dimethyl-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 1,8-dimethyl-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(C)ccc3C2=O)c1)c1cccs1.
What is the InChIKey of 1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is CSMFISHCWWFZFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-9-10-20-23(26-17)27(3)13-14-28(24(20)29)18-6-4-7-19(16-18)30-21(11-12-25-2)22-8-5-15-31-22/h4-10,15-16,21,25H,11-14H2,1-3H3/t21-/m0/s1.
What are the key properties of 1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
1,8-dimethyl-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 436.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-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 142566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).