8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide

C38H47BrN4O9 — CID 160543290

IUPAC8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide
SMILESCC(Br)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12.CC(O)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12
InChIInChI=1S/C19H23BrN2O4.C19H24N2O5/c1-11-10-22(5-6-25-11)17-9-16(23)15-8-13(19(24)21(3)4)7-14(12(2)20)18(15)26-17;1-11-10-21(5-6-25-11)17-9-16(23)15-8-13(19(24)20(3)4)7-14(12(2)22)18(15)26-17/h7-9,11-12H,5-6,10H2,1-4H3;7-9,11-12,22H,5-6,10H2,1-4H3/t2*11-,12?/m11/s1
InChIKeyQXBRJIHGUOUNFV-SRZGPXMPSA-N
MW783.72 g/mol
LogP4.95
Rot. Bonds6

About 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide

8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide (PubChem CID 160543290) has the molecular formula C38H47BrN4O9 and a molecular weight of 783.72 g/mol. Its IUPAC name is 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide.

Molecular Properties

Compound Name8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide
PubChem CID160543290
Molecular FormulaC38H47BrN4O9
Molecular Weight783.72 g/mol
Exact Mass782.25
IUPAC Name8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide
SMILESCC(Br)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12.CC(O)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12
InChIInChI=1S/C19H23BrN2O4.C19H24N2O5/c1-11-10-22(5-6-25-11)17-9-16(23)15-8-13(19(24)21(3)4)7-14(12(2)20)18(15)26-17;1-11-10-21(5-6-25-11)17-9-16(23)15-8-13(19(24)20(3)4)7-14(12(2)22)18(15)26-17/h7-9,11-12H,5-6,10H2,1-4H3;7-9,11-12,22H,5-6,10H2,1-4H3/t2*11-,12?/m11/s1
InChIKeyQXBRJIHGUOUNFV-SRZGPXMPSA-N
XLogP4.95
TPSA146.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide with MolForge

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Related Compounds

8-(1-bromoethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 160531552
8-(1-hydroxyethyl)-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylic acid
CID 67103846
8-[1-(3,5-difluoroanilino)ethyl]-N,N-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide
CID 58235059
8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one
CID 67103906
N-[2-(dimethylamino)ethyl]-8-(1-hydroxyethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 58235055
8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[1-(3,4-difluoro-N-methylanilino)ethyl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;hydrobromide
CID 159192367
8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
CID 86672435
2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one
CID 166035100
8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
CID 86672443
8-[(4,6-difluoro-2,3-dihydroindol-1-yl)methyl]-2-[(2S)-2-(methoxymethyl)morpholin-4-yl]-N,N-dimethyl-4-oxochromene-6-carboxamide
CID 164600836
methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate
CID 89051890
methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 162108078

Frequently Asked Questions

What is the IUPAC name of 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide?
The IUPAC name of 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide (CID 160543290) is 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide.
What is the SMILES notation for 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide?
The canonical SMILES for 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide is CC(Br)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12.CC(O)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12.
What is the InChIKey of 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide?
The InChIKey is QXBRJIHGUOUNFV-SRZGPXMPSA-N. The full InChI is InChI=1S/C19H23BrN2O4.C19H24N2O5/c1-11-10-22(5-6-25-11)17-9-16(23)15-8-13(19(24)21(3)4)7-14(12(2)20)18(15)26-17;1-11-10-21(5-6-25-11)17-9-16(23)15-8-13(19(24)20(3)4)7-14(12(2)22)18(15)26-17/h7-9,11-12H,5-6,10H2,1-4H3;7-9,11-12,22H,5-6,10H2,1-4H3/t2*11-,12?/m11/s1.
What are the key properties of 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide?
8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide has a molecular weight of 783.72 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromoethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide is sourced from PubChem (CID 160543290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).