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

C27H29F2N3O5 — CID 58234995

IUPAC8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C27H29F2N3O5/c1-16(30-20-13-18(28)12-19(29)14-20)22-10-17(27(35)32-4-2-21(33)3-5-32)11-23-24(34)15-25(37-26(22)23)31-6-8-36-9-7-31/h10-16,21,30,33H,2-9H2,1H3
InChIKeyVHMBIMDLAGQBLT-UHFFFAOYSA-N
MW513.54 g/mol
LogP3.68
Rot. Bonds5

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

8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one (PubChem CID 58234995) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
PubChem CID58234995
Molecular FormulaC27H29F2N3O5
Molecular Weight513.54 g/mol
Exact Mass513.21
IUPAC Name8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C27H29F2N3O5/c1-16(30-20-13-18(28)12-19(29)14-20)22-10-17(27(35)32-4-2-21(33)3-5-32)11-23-24(34)15-25(37-26(22)23)31-6-8-36-9-7-31/h10-16,21,30,33H,2-9H2,1H3
InChIKeyVHMBIMDLAGQBLT-UHFFFAOYSA-N
XLogP3.68
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The IUPAC name of 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one (CID 58234995) is 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The canonical SMILES for 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one is CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12.
What is the InChIKey of 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The InChIKey is VHMBIMDLAGQBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-16(30-20-13-18(28)12-19(29)14-20)22-10-17(27(35)32-4-2-21(33)3-5-32)11-23-24(34)15-25(37-26(22)23)31-6-8-36-9-7-31/h10-16,21,30,33H,2-9H2,1H3.
What are the key properties of 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one has a molecular weight of 513.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3,5-difluoroanilino)ethyl]-6-(4-hydroxypiperidine-1-carbonyl)-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 58234995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).