3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one

C27H31N3O2 — CID 123600118

IUPAC3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one
SMILESCCN1CCN(c2ccc3cc(C4=CN5C=C(C)C=CC5=CCC4C)c(=O)oc3c2)CC1
InChIInChI=1S/C27H31N3O2/c1-4-28-11-13-29(14-12-28)23-10-7-21-15-24(27(31)32-26(21)16-23)25-18-30-17-19(2)5-8-22(30)9-6-20(25)3/h5,7-10,15-18,20H,4,6,11-14H2,1-3H3
InChIKeyMWIIJDAGYUXBNJ-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.98
Rot. Bonds3

About 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one

3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one (PubChem CID 123600118) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one
PubChem CID123600118
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one
SMILESCCN1CCN(c2ccc3cc(C4=CN5C=C(C)C=CC5=CCC4C)c(=O)oc3c2)CC1
InChIInChI=1S/C27H31N3O2/c1-4-28-11-13-29(14-12-28)23-10-7-21-15-24(27(31)32-26(21)16-23)25-18-30-17-19(2)5-8-22(30)9-6-20(25)3/h5,7-10,15-18,20H,4,6,11-14H2,1-3H3
InChIKeyMWIIJDAGYUXBNJ-UHFFFAOYSA-N
XLogP4.98
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one
CID 123750179
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 123296157
3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622539
3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one
CID 123339799
3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(4-ethyl-3-propan-2-ylpiperazin-1-yl)chromen-2-one
CID 123341802
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
3-(3,5-dimethoxyphenyl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123141054
3-(7-fluoroimidazo[1,2-a]pyridin-2-yl)-7-[4-(hydroxymethyl)piperazin-1-yl]chromen-2-one
CID 170703476
carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one
CID 163421980
2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate
CID 175879867
3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one
CID 87648903
3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
CID 174955050

Frequently Asked Questions

What is the IUPAC name of 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one (CID 123600118) is 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one is CCN1CCN(c2ccc3cc(C4=CN5C=C(C)C=CC5=CCC4C)c(=O)oc3c2)CC1.
What is the InChIKey of 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one?
The InChIKey is MWIIJDAGYUXBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-4-28-11-13-29(14-12-28)23-10-7-21-15-24(27(31)32-26(21)16-23)25-18-30-17-19(2)5-8-22(30)9-6-20(25)3/h5,7-10,15-18,20H,4,6,11-14H2,1-3H3.
What are the key properties of 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one?
3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one has a molecular weight of 429.56 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 123600118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).