1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone

C22H24F2N2O3 — CID 4751373

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
SMILESCOc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCCCC2)cc1
InChIInChI=1S/C22H24F2N2O3/c1-28-18-12-8-17(9-13-18)26(21-5-3-2-4-14-25-21)15-20(27)16-6-10-19(11-7-16)29-22(23)24/h6-13,22H,2-5,14-15H2,1H3
InChIKeyOJDHBZAIBOIRJP-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.96
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone (PubChem CID 4751373) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
PubChem CID4751373
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
SMILESCOc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCCCC2)cc1
InChIInChI=1S/C22H24F2N2O3/c1-28-18-12-8-17(9-13-18)26(21-5-3-2-4-14-25-21)15-20(27)16-6-10-19(11-7-16)29-22(23)24/h6-13,22H,2-5,14-15H2,1H3
InChIKeyOJDHBZAIBOIRJP-UHFFFAOYSA-N
XLogP4.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone (CID 4751373) is 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone is COc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The InChIKey is OJDHBZAIBOIRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-28-18-12-8-17(9-13-18)26(21-5-3-2-4-14-25-21)15-20(27)16-6-10-19(11-7-16)29-22(23)24/h6-13,22H,2-5,14-15H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone has a molecular weight of 402.44 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone is sourced from PubChem (CID 4751373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).