3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide

C24H23FN2O4 — CID 86944304

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C24H23FN2O4/c25-19-5-1-6-20(15-19)31-24-18(4-2-11-26-24)16-27-23(28)10-8-17-7-9-21-22(14-17)30-13-3-12-29-21/h1-2,4-7,9,11,14-15H,3,8,10,12-13,16H2,(H,27,28)
InChIKeyFRYWRGXZBJGRBB-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.42
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide (PubChem CID 86944304) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide
PubChem CID86944304
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C24H23FN2O4/c25-19-5-1-6-20(15-19)31-24-18(4-2-11-26-24)16-27-23(28)10-8-17-7-9-21-22(14-17)30-13-3-12-29-21/h1-2,4-7,9,11,14-15H,3,8,10,12-13,16H2,(H,27,28)
InChIKeyFRYWRGXZBJGRBB-UHFFFAOYSA-N
XLogP4.42
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide with MolForge

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Related Compounds

N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide
CID 55692937
3-(3-fluorophenyl)-N-[(2-propoxy-3-pyridinyl)methyl]propanamide
CID 60589527
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
4-amino-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methoxybutanamide
CID 120595328
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
N-[[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-3-pyridin-3-ylpropanamide
CID 42520255
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-3-carboxamide
CID 119847828
3-(1H-pyrazol-4-yl)-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]propanamide
CID 42519424
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 18132676

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide (CID 86944304) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide is O=C(CCc1ccc2c(c1)OCCCO2)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide?
The InChIKey is FRYWRGXZBJGRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c25-19-5-1-6-20(15-19)31-24-18(4-2-11-26-24)16-27-23(28)10-8-17-7-9-21-22(14-17)30-13-3-12-29-21/h1-2,4-7,9,11,14-15H,3,8,10,12-13,16H2,(H,27,28).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide has a molecular weight of 422.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 86944304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).