8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one

C28H31F2N3O5 — CID 58234970

IUPAC8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCC(c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIInChI=1S/C28H31F2N3O5/c1-17(31(2)21-14-19(29)13-20(30)15-21)23-11-18(28(36)33-5-3-22(34)4-6-33)12-24-25(35)16-26(38-27(23)24)32-7-9-37-10-8-32/h11-17,22,34H,3-10H2,1-2H3
InChIKeyUOZWDNWNBWHNIU-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.70
Rot. Bonds5

About 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one

8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one (PubChem CID 58234970) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
PubChem CID58234970
Molecular FormulaC28H31F2N3O5
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCC(c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIInChI=1S/C28H31F2N3O5/c1-17(31(2)21-14-19(29)13-20(30)15-21)23-11-18(28(36)33-5-3-22(34)4-6-33)12-24-25(35)16-26(38-27(23)24)32-7-9-37-10-8-32/h11-17,22,34H,3-10H2,1-2H3
InChIKeyUOZWDNWNBWHNIU-UHFFFAOYSA-N
XLogP3.70
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The IUPAC name of 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one (CID 58234970) is 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The canonical SMILES for 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one is CC(c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1.
What is the InChIKey of 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The InChIKey is UOZWDNWNBWHNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-17(31(2)21-14-19(29)13-20(30)15-21)23-11-18(28(36)33-5-3-22(34)4-6-33)12-24-25(35)16-26(38-27(23)24)32-7-9-37-10-8-32/h11-17,22,34H,3-10H2,1-2H3.
What are the key properties of 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one has a molecular weight of 527.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3,5-difluoro-N-methylanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 58234970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).