8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one

C29H33F2N3O5 — CID 67103906

IUPAC8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one
SMILESCC1CN(c2cc(=O)c3cc(C(=O)N4CCC(O)CC4)cc([C@H](C)N(C)c4cc(F)cc(F)c4)c3o2)CCO1
InChIInChI=1S/C29H33F2N3O5/c1-17-16-34(8-9-38-17)27-15-26(36)25-11-19(29(37)33-6-4-23(35)5-7-33)10-24(28(25)39-27)18(2)32(3)22-13-20(30)12-21(31)14-22/h10-15,17-18,23,35H,4-9,16H2,1-3H3/t17?,18-/m0/s1
InChIKeyYBTVDTVQVKUGKQ-ZVAWYAOSSA-N
MW541.60 g/mol
LogP4.09
Rot. Bonds5

About 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one

8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one (PubChem CID 67103906) has the molecular formula C29H33F2N3O5 and a molecular weight of 541.60 g/mol. Its IUPAC name is 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one.

Molecular Properties

Compound Name8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one
PubChem CID67103906
Molecular FormulaC29H33F2N3O5
Molecular Weight541.60 g/mol
Exact Mass541.24
IUPAC Name8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one
SMILESCC1CN(c2cc(=O)c3cc(C(=O)N4CCC(O)CC4)cc([C@H](C)N(C)c4cc(F)cc(F)c4)c3o2)CCO1
InChIInChI=1S/C29H33F2N3O5/c1-17-16-34(8-9-38-17)27-15-26(36)25-11-19(29(37)33-6-4-23(35)5-7-33)10-24(28(25)39-27)18(2)32(3)22-13-20(30)12-21(31)14-22/h10-15,17-18,23,35H,4-9,16H2,1-3H3/t17?,18-/m0/s1
InChIKeyYBTVDTVQVKUGKQ-ZVAWYAOSSA-N
XLogP4.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 58234970
8-[1-(3,5-difluoroanilino)ethyl]-N,N-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide
CID 58235059
8-(1-hydroxyethyl)-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylic acid
CID 67103846
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
8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
CID 86672435
8-[1-(3,5-difluoroanilino)ethyl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 58235053
8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
CID 86672443
methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate
CID 89051890
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-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-bromo-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 86672414
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

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one?
The IUPAC name of 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one (CID 67103906) is 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one.
What is the SMILES notation for 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one?
The canonical SMILES for 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one is CC1CN(c2cc(=O)c3cc(C(=O)N4CCC(O)CC4)cc([C@H](C)N(C)c4cc(F)cc(F)c4)c3o2)CCO1.
What is the InChIKey of 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one?
The InChIKey is YBTVDTVQVKUGKQ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C29H33F2N3O5/c1-17-16-34(8-9-38-17)27-15-26(36)25-11-19(29(37)33-6-4-23(35)5-7-33)10-24(28(25)39-27)18(2)32(3)22-13-20(30)12-21(31)14-22/h10-15,17-18,23,35H,4-9,16H2,1-3H3/t17?,18-/m0/s1.
What are the key properties of 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one?
8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one has a molecular weight of 541.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-(2-methylmorpholin-4-yl)chromen-4-one is sourced from PubChem (CID 67103906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).