N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H18FN3O4 — CID 42375967

IUPACN-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC[C@H]1Cc2cc(F)cc(-c3ncccn3)c2O1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18FN3O4/c23-15-8-14-9-16(30-20(14)17(11-15)21-24-4-1-5-25-21)12-26-22(27)13-2-3-18-19(10-13)29-7-6-28-18/h1-5,8,10-11,16H,6-7,9,12H2,(H,26,27)/t16-/m1/s1
InChIKeyZDMOEGKPFLYPBC-MRXNPFEDSA-N
MW407.40 g/mol
LogP2.79
Rot. Bonds4

About N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 42375967) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID42375967
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC NameN-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC[C@H]1Cc2cc(F)cc(-c3ncccn3)c2O1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18FN3O4/c23-15-8-14-9-16(30-20(14)17(11-15)21-24-4-1-5-25-21)12-26-22(27)13-2-3-18-19(10-13)29-7-6-28-18/h1-5,8,10-11,16H,6-7,9,12H2,(H,26,27)/t16-/m1/s1
InChIKeyZDMOEGKPFLYPBC-MRXNPFEDSA-N
XLogP2.79
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42246567
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45168534
N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 126434484
2-(1,3-benzodioxol-5-yl)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45174775
N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42318863
N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42376329
2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42168406
2,4,5-trifluoro-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45176680
2,5-difluoro-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45178279
N-[[(2S)-5,7-difluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92757001
2-(4-fluorophenyl)-N-[[(2R)-5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26276594
3,5-difluoro-N-[[(2S)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42326297

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 42375967) is N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC[C@H]1Cc2cc(F)cc(-c3ncccn3)c2O1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZDMOEGKPFLYPBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18FN3O4/c23-15-8-14-9-16(30-20(14)17(11-15)21-24-4-1-5-25-21)12-26-22(27)13-2-3-18-19(10-13)29-7-6-28-18/h1-5,8,10-11,16H,6-7,9,12H2,(H,26,27)/t16-/m1/s1.
What are the key properties of N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 42375967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).