8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

C26H26F2N4O4 — CID 127046089

IUPAC8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCN(C)C(=O)c1cc(CN(CCC#N)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C26H26F2N4O4/c1-30(2)26(34)17-10-18(16-32(5-3-4-29)21-13-19(27)12-20(28)14-21)25-22(11-17)23(33)15-24(36-25)31-6-8-35-9-7-31/h10-15H,3,5-9,16H2,1-2H3
InChIKeyJJYQOSCSPRWEDA-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.53
Rot. Bonds7

About 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (PubChem CID 127046089) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.

Molecular Properties

Compound Name8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
PubChem CID127046089
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCN(C)C(=O)c1cc(CN(CCC#N)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C26H26F2N4O4/c1-30(2)26(34)17-10-18(16-32(5-3-4-29)21-13-19(27)12-20(28)14-21)25-22(11-17)23(33)15-24(36-25)31-6-8-35-9-7-31/h10-15H,3,5-9,16H2,1-2H3
InChIKeyJJYQOSCSPRWEDA-UHFFFAOYSA-N
XLogP3.53
TPSA90.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-8-[(5-methyl-2,3-dihydroindol-1-yl)methyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 164600797
8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 127046318
N-[2-(dimethylamino)ethyl]-8-[2-(4-fluoro-N-methylanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 67194895
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-[(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
8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 58234970
8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 159079391
8-[(4,6-difluoro-2,3-dihydroindol-1-yl)methyl]-2-morpholin-4-yl-N-(oxan-4-yl)-4-oxochromene-6-carboxamide
CID 164600704
8-[1-(3,5-difluoroanilino)ethyl]-N,N-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide
CID 58235059
8-acetyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58234981
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
tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate
CID 86672430

Frequently Asked Questions

What is the IUPAC name of 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The IUPAC name of 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (CID 127046089) is 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.
What is the SMILES notation for 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The canonical SMILES for 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is CN(C)C(=O)c1cc(CN(CCC#N)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1.
What is the InChIKey of 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The InChIKey is JJYQOSCSPRWEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-30(2)26(34)17-10-18(16-32(5-3-4-29)21-13-19(27)12-20(28)14-21)25-22(11-17)23(33)15-24(36-25)31-6-8-35-9-7-31/h10-15H,3,5-9,16H2,1-2H3.
What are the key properties of 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is sourced from PubChem (CID 127046089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).