6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one

C17H19BrN2O3 — CID 119491505

IUPAC6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
SMILESCNC1CCCN(C(=O)c2c(C)c3cc(Br)ccc3oc2=O)C1
InChIInChI=1S/C17H19BrN2O3/c1-10-13-8-11(18)5-6-14(13)23-17(22)15(10)16(21)20-7-3-4-12(9-20)19-2/h5-6,8,12,19H,3-4,7,9H2,1-2H3
InChIKeyNJSMZBJMVHJJDO-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.69
Rot. Bonds2

About 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one

6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one (PubChem CID 119491505) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
PubChem CID119491505
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
SMILESCNC1CCCN(C(=O)c2c(C)c3cc(Br)ccc3oc2=O)C1
InChIInChI=1S/C17H19BrN2O3/c1-10-13-8-11(18)5-6-14(13)23-17(22)15(10)16(21)20-7-3-4-12(9-20)19-2/h5-6,8,12,19H,3-4,7,9H2,1-2H3
InChIKeyNJSMZBJMVHJJDO-UHFFFAOYSA-N
XLogP2.69
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
CID 119519398
3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
CID 119423619
(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112580
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
(5-bromo-2-chlorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535972
4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one
CID 119397937
(4-bromo-2,6-difluorophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124517167
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
(5-bromo-1H-indazol-3-yl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124612175
(7-bromo-2-methylquinolin-4-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575462
(5-chlorofuran-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492575
(5-bromofuran-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488242

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one (CID 119491505) is 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one is CNC1CCCN(C(=O)c2c(C)c3cc(Br)ccc3oc2=O)C1.
What is the InChIKey of 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one?
The InChIKey is NJSMZBJMVHJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-10-13-8-11(18)5-6-14(13)23-17(22)15(10)16(21)20-7-3-4-12(9-20)19-2/h5-6,8,12,19H,3-4,7,9H2,1-2H3.
What are the key properties of 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one?
6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one has a molecular weight of 379.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 119491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).