3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine

C61H59BrF5N13O7 — CID 159323656

IUPAC3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine
SMILESC1CNCCNC1.Cc1cn2cc(-c3cc4ccc(F)cc4oc3=O)nc2c(C)n1.Cc1cn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2c(C)n1.Cc1cnc(N)c(C(F)(F)F)n1.O=C(CBr)c1cc2ccc(F)cc2oc1=O
InChIInChI=1S/C22H23N5O2.C17H12FN3O2.C11H6BrFO3.C6H6F3N3.C5H12N2/c1-14-12-27-13-19(25-21(27)15(2)24-14)18-10-16-4-5-17(11-20(16)29-22(18)28)26-8-3-6-23-7-9-26;1-9-7-21-8-14(20-16(21)10(2)19-9)13-5-11-3-4-12(18)6-15(11)23-17(13)22;12-5-9(14)8-3-6-1-2-7(13)4-10(6)16-11(8)15;1-3-2-11-5(10)4(12-3)6(7,8)9;1-2-6-4-5-7-3-1/h4-5,10-13,23H,3,6-9H2,1-2H3;3-8H,1-2H3;1-4H,5H2;2H,1H3,(H2,10,11);6-7H,1-5H2
InChIKeyLEBUZCFKVFXRRM-UHFFFAOYSA-N
MW1261.12 g/mol
LogP9.64
Rot. Bonds5

About 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine

3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine (PubChem CID 159323656) has the molecular formula C61H59BrF5N13O7 and a molecular weight of 1261.12 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine
PubChem CID159323656
Molecular FormulaC61H59BrF5N13O7
Molecular Weight1261.12 g/mol
Exact Mass1259.38
IUPAC Name3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine
SMILESC1CNCCNC1.Cc1cn2cc(-c3cc4ccc(F)cc4oc3=O)nc2c(C)n1.Cc1cn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2c(C)n1.Cc1cnc(N)c(C(F)(F)F)n1.O=C(CBr)c1cc2ccc(F)cc2oc1=O
InChIInChI=1S/C22H23N5O2.C17H12FN3O2.C11H6BrFO3.C6H6F3N3.C5H12N2/c1-14-12-27-13-19(25-21(27)15(2)24-14)18-10-16-4-5-17(11-20(16)29-22(18)28)26-8-3-6-23-7-9-26;1-9-7-21-8-14(20-16(21)10(2)19-9)13-5-11-3-4-12(18)6-15(11)23-17(13)22;12-5-9(14)8-3-6-1-2-7(13)4-10(6)16-11(8)15;1-3-2-11-5(10)4(12-3)6(7,8)9;1-2-6-4-5-7-3-1/h4-5,10-13,23H,3,6-9H2,1-2H3;3-8H,1-2H3;1-4H,5H2;2H,1H3,(H2,10,11);6-7H,1-5H2
InChIKeyLEBUZCFKVFXRRM-UHFFFAOYSA-N
XLogP9.64
TPSA259.21 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.12
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

3-(6-Methylimidazo[1,2-a]pyrazin-2-yl)-7-(piperazin-1-yl)-2h-chromen-2-one
CID 89655987
3-(8-Ethyl-6-methylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 89656968
3-(6,8-Dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(piperazin-1-yl)-2h-chromen-2-one
CID 89657336
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 71621397
7-(3,5-Dimethylpiperazin-1-yl)-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 78137103
5-Fluoro-3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 89655017
7-(3,3-Dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 89655050
7-Piperazin-1-yl-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 89655054
7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 89655073
7-Piperazin-1-yl-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 89655305
3-(6,8-difluoroimidazo[1,2-a]pyridin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one
CID 89655314
3-(6-Fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 89655345

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine (CID 159323656) is 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine is C1CNCCNC1.Cc1cn2cc(-c3cc4ccc(F)cc4oc3=O)nc2c(C)n1.Cc1cn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2c(C)n1.Cc1cnc(N)c(C(F)(F)F)n1.O=C(CBr)c1cc2ccc(F)cc2oc1=O.
What is the InChIKey of 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is LEBUZCFKVFXRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2.C17H12FN3O2.C11H6BrFO3.C6H6F3N3.C5H12N2/c1-14-12-27-13-19(25-21(27)15(2)24-14)18-10-16-4-5-17(11-20(16)29-22(18)28)26-8-3-6-23-7-9-26;1-9-7-21-8-14(20-16(21)10(2)19-9)13-5-11-3-4-12(18)6-15(11)23-17(13)22;12-5-9(14)8-3-6-1-2-7(13)4-10(6)16-11(8)15;1-3-2-11-5(10)4(12-3)6(7,8)9;1-2-6-4-5-7-3-1/h4-5,10-13,23H,3,6-9H2,1-2H3;3-8H,1-2H3;1-4H,5H2;2H,1H3,(H2,10,11);6-7H,1-5H2.
What are the key properties of 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine?
3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 1261.12 g/mol, XLogP of 9.64, 5 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-7-fluorochromen-2-one;1,4-diazepane;7-(1,4-diazepan-1-yl)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-fluorochromen-2-one;5-methyl-3-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 159323656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).