1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H25F2N3O2 — CID 118306073

IUPAC1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC3CC(F)(F)C3)c2CCC1C
InChIInChI=1S/C22H25F2N3O2/c1-13-3-6-19-20(27(13)14(2)28)8-7-18(15-11-25-26(12-15)16-4-5-16)21(19)29-17-9-22(23,24)10-17/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3
InChIKeyMRALGGFJIQZAOO-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.75
Rot. Bonds4

About 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118306073) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118306073
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC3CC(F)(F)C3)c2CCC1C
InChIInChI=1S/C22H25F2N3O2/c1-13-3-6-19-20(27(13)14(2)28)8-7-18(15-11-25-26(12-15)16-4-5-16)21(19)29-17-9-22(23,24)10-17/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3
InChIKeyMRALGGFJIQZAOO-UHFFFAOYSA-N
XLogP4.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118306073) is 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC3CC(F)(F)C3)c2CCC1C.
What is the InChIKey of 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MRALGGFJIQZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-13-3-6-19-20(27(13)14(2)28)8-7-18(15-11-25-26(12-15)16-4-5-16)21(19)29-17-9-22(23,24)10-17/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 401.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118306073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).