1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one

C19H20FN3O3 — CID 178137256

IUPAC1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cccc(F)c2)C1)c1ncc2c(n1)OCCO2
InChIInChI=1S/C19H20FN3O3/c20-15-3-1-2-13(10-15)14-4-6-23(12-14)7-5-16(24)18-21-11-17-19(22-18)26-9-8-25-17/h1-3,10-11,14H,4-9,12H2
InChIKeyGKJQSJBECDAQJN-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.45
Rot. Bonds5

About 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one

1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 178137256) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID178137256
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cccc(F)c2)C1)c1ncc2c(n1)OCCO2
InChIInChI=1S/C19H20FN3O3/c20-15-3-1-2-13(10-15)14-4-6-23(12-14)7-5-16(24)18-21-11-17-19(22-18)26-9-8-25-17/h1-3,10-11,14H,4-9,12H2
InChIKeyGKJQSJBECDAQJN-UHFFFAOYSA-N
XLogP2.45
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137534
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
CID 178137220
1-[3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propyl]-2-methylimidazole
CID 86814329
4-[(2S)-2-(3-fluorophenyl)morpholin-4-yl]butanoic acid
CID 124606773

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one (CID 178137256) is 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one is O=C(CCN1CCC(c2cccc(F)c2)C1)c1ncc2c(n1)OCCO2.
What is the InChIKey of 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GKJQSJBECDAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-15-3-1-2-13(10-15)14-4-6-23(12-14)7-5-16(24)18-21-11-17-19(22-18)26-9-8-25-17/h1-3,10-11,14H,4-9,12H2.
What are the key properties of 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 357.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178137256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).