6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde

C26H27F2N3O4 — CID 174745527

IUPAC6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c1OC(N1CCOCC1)=CC2C=O
InChIInChI=1S/C26H27F2N3O4/c1-16(29-21-13-19(27)12-20(28)14-21)22-9-17(26(33)31-3-2-4-31)10-23-18(15-32)11-24(35-25(22)23)30-5-7-34-8-6-30/h9-16,18,29H,2-8H2,1H3
InChIKeyOFGYJKLKMGWFDU-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.83
Rot. Bonds6

About 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde

6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde (PubChem CID 174745527) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde
PubChem CID174745527
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c1OC(N1CCOCC1)=CC2C=O
InChIInChI=1S/C26H27F2N3O4/c1-16(29-21-13-19(27)12-20(28)14-21)22-9-17(26(33)31-3-2-4-31)10-23-18(15-32)11-24(35-25(22)23)30-5-7-34-8-6-30/h9-16,18,29H,2-8H2,1H3
InChIKeyOFGYJKLKMGWFDU-UHFFFAOYSA-N
XLogP3.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde?
The IUPAC name of 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde (CID 174745527) is 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde?
The canonical SMILES for 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde is CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c1OC(N1CCOCC1)=CC2C=O.
What is the InChIKey of 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde?
The InChIKey is OFGYJKLKMGWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-16(29-21-13-19(27)12-20(28)14-21)22-9-17(26(33)31-3-2-4-31)10-23-18(15-32)11-24(35-25(22)23)30-5-7-34-8-6-30/h9-16,18,29H,2-8H2,1H3.
What are the key properties of 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde?
6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde has a molecular weight of 483.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174745527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).