7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one

C24H26N4O2 — CID 123493088

IUPAC7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one
SMILESCC1C=Cn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2C=CC1
InChIInChI=1S/C24H26N4O2/c1-17-4-2-5-23-26-21(16-28(23)12-8-17)20-14-18-6-7-19(15-22(18)30-24(20)29)27-11-3-9-25-10-13-27/h2,5-8,12,14-17,25H,3-4,9-11,13H2,1H3
InChIKeyHHJXGHMTIYNNBU-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.98
Rot. Bonds2

About 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one

7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one (PubChem CID 123493088) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one
PubChem CID123493088
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one
SMILESCC1C=Cn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2C=CC1
InChIInChI=1S/C24H26N4O2/c1-17-4-2-5-23-26-21(16-28(23)12-8-17)20-14-18-6-7-19(15-22(18)30-24(20)29)27-11-3-9-25-10-13-27/h2,5-8,12,14-17,25H,3-4,9-11,13H2,1H3
InChIKeyHHJXGHMTIYNNBU-UHFFFAOYSA-N
XLogP3.98
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622539
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
7-(1,4-diazepan-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(8-ethylimidazo[1,2-a]pyridin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;7-(4-ethylpiperazin-1-yl)-3-(6-methoxy-2-pyridinyl)chromen-2-one;3-(6-methoxy-2-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(6-methoxy-2-pyridinyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one
CID 158832572
7-(3,5-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 123206233
3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123210784
3-imidazo[1,2-a]pyridin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 163611979
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
1-(2-methyl-1-benzofuran-6-yl)piperazine
CID 82614048
7-(1,4-diazepan-1-yl)-5-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-(6-ethylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 161036640
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 123296157
3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)chromen-2-one
CID 123619870

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one?
The IUPAC name of 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one (CID 123493088) is 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one.
What is the SMILES notation for 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one?
The canonical SMILES for 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one is CC1C=Cn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2C=CC1.
What is the InChIKey of 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one?
The InChIKey is HHJXGHMTIYNNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-17-4-2-5-23-26-21(16-28(23)12-8-17)20-14-18-6-7-19(15-22(18)30-24(20)29)27-11-3-9-25-10-13-27/h2,5-8,12,14-17,25H,3-4,9-11,13H2,1H3.
What are the key properties of 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one?
7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one has a molecular weight of 402.50 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazepan-1-yl)-3-(7-methyl-7,8-dihydroimidazo[1,2-a]azocin-2-yl)chromen-2-one is sourced from PubChem (CID 123493088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).