8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one

C27H29F2N3O4 — CID 58235016

IUPAC8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C27H29F2N3O4/c1-17(30-21-14-19(28)13-20(29)15-21)22-11-18(27(34)32-5-3-2-4-6-32)12-23-24(33)16-25(36-26(22)23)31-7-9-35-10-8-31/h11-17,30H,2-10H2,1H3
InChIKeyQAIOJDJCHIQGCO-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.71
Rot. Bonds5

About 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one

8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one (PubChem CID 58235016) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one.

Molecular Properties

Compound Name8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one
PubChem CID58235016
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C27H29F2N3O4/c1-17(30-21-14-19(28)13-20(29)15-21)22-11-18(27(34)32-5-3-2-4-6-32)12-23-24(33)16-25(36-26(22)23)31-7-9-35-10-8-31/h11-17,30H,2-10H2,1H3
InChIKeyQAIOJDJCHIQGCO-UHFFFAOYSA-N
XLogP4.71
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one?
The IUPAC name of 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one (CID 58235016) is 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one.
What is the SMILES notation for 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one?
The canonical SMILES for 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one is CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12.
What is the InChIKey of 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one?
The InChIKey is QAIOJDJCHIQGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-17(30-21-14-19(28)13-20(29)15-21)22-11-18(27(34)32-5-3-2-4-6-32)12-23-24(33)16-25(36-26(22)23)31-7-9-35-10-8-31/h11-17,30H,2-10H2,1H3.
What are the key properties of 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one?
8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one has a molecular weight of 497.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-6-(piperidine-1-carbonyl)chromen-4-one is sourced from PubChem (CID 58235016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).