1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one

C14H24N4O2 — CID 97466965

IUPAC1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2ncc(CN(C)C)n2CC1
InChIInChI=1S/C14H24N4O2/c1-16(2)11-12-10-15-13-4-6-17(7-8-18(12)13)14(19)5-9-20-3/h10H,4-9,11H2,1-3H3
InChIKeyKASAXVBDZBQHLA-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.37
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one

1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one (PubChem CID 97466965) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
PubChem CID97466965
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2ncc(CN(C)C)n2CC1
InChIInChI=1S/C14H24N4O2/c1-16(2)11-12-10-15-13-4-6-17(7-8-18(12)13)14(19)5-9-20-3/h10H,4-9,11H2,1-3H3
InChIKeyKASAXVBDZBQHLA-UHFFFAOYSA-N
XLogP0.37
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine
CID 97390179
3-methoxy-1-[2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 97467464
2-[(1-Methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one
CID 19987495
2-[(1-Methyl-1H-imidazol-5-yl)methyl]-1,2-oxazolidin-3-one
CID 19987497
1-(methoxyacetyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
CID 77086886
1-[(6S)-4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one
CID 95718141
3-Methoxy-N-{2-[5-methyl-1-(propan-2-YL)-1H-imidazol-2-YL]ethyl}propanamide
CID 124057559
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1-fluorocyclobutyl)methanone
CID 129555785
(1-Fluorocyclopropyl)-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 129555791
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
CID 129555794
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1-fluorocyclopropyl)methanone
CID 131682974
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155823505

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one (CID 97466965) is 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCc2ncc(CN(C)C)n2CC1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
The InChIKey is KASAXVBDZBQHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-16(2)11-12-10-15-13-4-6-17(7-8-18(12)13)14(19)5-9-20-3/h10H,4-9,11H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one has a molecular weight of 280.37 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97466965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).