N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide

C29H33FN4O4 — CID 123984050

IUPACN-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCC1)C(O)c1cc(F)c2c(c1)OCCO2)C1CCN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C29H33FN4O4/c30-22-15-21(16-25-28(22)38-14-13-37-25)27(35)24(18-33-10-3-4-11-33)32-29(36)20-9-12-34(17-20)26-8-7-19-5-1-2-6-23(19)31-26/h1-2,5-8,15-16,20,24,27,35H,3-4,9-14,17-18H2,(H,32,36)
InChIKeyOKVGJZQBUIKLTA-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.29
Rot. Bonds7

About N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide

N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide (PubChem CID 123984050) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
PubChem CID123984050
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC NameN-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCC1)C(O)c1cc(F)c2c(c1)OCCO2)C1CCN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C29H33FN4O4/c30-22-15-21(16-25-28(22)38-14-13-37-25)27(35)24(18-33-10-3-4-11-33)32-29(36)20-9-12-34(17-20)26-8-7-19-5-1-2-6-23(19)31-26/h1-2,5-8,15-16,20,24,27,35H,3-4,9-14,17-18H2,(H,32,36)
InChIKeyOKVGJZQBUIKLTA-UHFFFAOYSA-N
XLogP3.29
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]succinamide
CID 16188445
US10633389, Example 66-1
CID 85472931
1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66763723
1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 66763724
1-[4-(6,7-Dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(pyrimidin-2-ylamino)pyrrolidin-2-one
CID 89916709
2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-imidazo[1,2-a]pyridin-2-ylacetamide
CID 117975690
(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
CID 118058116
(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
CID 118058120
(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
CID 118058229
(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
CID 118058230
(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058239
(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 118058306

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide (CID 123984050) is N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1cc(F)c2c(c1)OCCO2)C1CCN(c2ccc3ccccc3n2)C1.
What is the InChIKey of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is OKVGJZQBUIKLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c30-22-15-21(16-25-28(22)38-14-13-37-25)27(35)24(18-33-10-3-4-11-33)32-29(36)20-9-12-34(17-20)26-8-7-19-5-1-2-6-23(19)31-26/h1-2,5-8,15-16,20,24,27,35H,3-4,9-14,17-18H2,(H,32,36).
What are the key properties of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 123984050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).