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

C20H25ClN4O2 — CID 142567021

IUPAC4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCCOc1ccc(CN2CCN(C)c3ncccc3C2=O)c(Cl)c1
InChIInChI=1S/C20H25ClN4O2/c1-22-8-4-12-27-16-7-6-15(18(21)13-16)14-25-11-10-24(2)19-17(20(25)26)5-3-9-23-19/h3,5-7,9,13,22H,4,8,10-12,14H2,1-2H3
InChIKeyPCOZWMUPQVEXKN-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.82
Rot. Bonds7

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

4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142567021) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142567021
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCCOc1ccc(CN2CCN(C)c3ncccc3C2=O)c(Cl)c1
InChIInChI=1S/C20H25ClN4O2/c1-22-8-4-12-27-16-7-6-15(18(21)13-16)14-25-11-10-24(2)19-17(20(25)26)5-3-9-23-19/h3,5-7,9,13,22H,4,8,10-12,14H2,1-2H3
InChIKeyPCOZWMUPQVEXKN-UHFFFAOYSA-N
XLogP2.82
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138633027
4-[[3-chloro-5-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 150484679
4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 166844019
6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138633088
[3-[4-[(1-methyl-5-oxo-2,3-dihydropyrido[2,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylbutyl] carbamate
CID 155072031
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
2-chloro-1-ethyl-4-propoxybenzene
CID 21064447
6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138633042
1-methyl-2,3-dihydropyrido[2,3-e][1,4]oxazepin-5-one
CID 135067369
1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione
CID 55075338
N-methyl-3-[9-methyl-6-[3-(methylamino)propoxy]carbazol-3-yl]oxypropan-1-amine
CID 57439519
1-methyl-4-[[2-(methylamino)pyrimidin-4-yl]methyl]piperazine-2,3-dione
CID 112751343

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142567021) is 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCCCOc1ccc(CN2CCN(C)c3ncccc3C2=O)c(Cl)c1.
What is the InChIKey of 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is PCOZWMUPQVEXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-22-8-4-12-27-16-7-6-15(18(21)13-16)14-25-11-10-24(2)19-17(20(25)26)5-3-9-23-19/h3,5-7,9,13,22H,4,8,10-12,14H2,1-2H3.
What are the key properties of 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 388.90 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142567021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).