1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one

C17H28N4O — CID 97469103

IUPAC1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CCN(C)C)c2nc(C)ccc2C1
InChIInChI=1S/C17H28N4O/c1-5-6-16(22)21-12-11-20(10-9-19(3)4)17-15(13-21)8-7-14(2)18-17/h7-8H,5-6,9-13H2,1-4H3
InChIKeyZSYPKHVNHKLZKY-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.90
Rot. Bonds5

About 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one

1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one (PubChem CID 97469103) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one
PubChem CID97469103
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CCN(C)C)c2nc(C)ccc2C1
InChIInChI=1S/C17H28N4O/c1-5-6-16(22)21-12-11-20(10-9-19(3)4)17-15(13-21)8-7-14(2)18-17/h7-8H,5-6,9-13H2,1-4H3
InChIKeyZSYPKHVNHKLZKY-UHFFFAOYSA-N
XLogP1.90
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-1-(2-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 129100147
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843078
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
CID 122430084
7-butanoyl-3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 115267814
N-cyclopropyl-1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743546
4-butanoyl-1-methylpiperazin-2-one
CID 64693337
(1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-[(2S)-oxolan-2-yl]methanone
CID 124810653
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one
CID 143378419
4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843508
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one (CID 97469103) is 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one is CCCC(=O)N1CCN(CCN(C)C)c2nc(C)ccc2C1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one?
The InChIKey is ZSYPKHVNHKLZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-6-16(22)21-12-11-20(10-9-19(3)4)17-15(13-21)8-7-14(2)18-17/h7-8H,5-6,9-13H2,1-4H3.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one?
1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one has a molecular weight of 304.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one is sourced from PubChem (CID 97469103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).