(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H20N2O4 — CID 118520326

IUPAC(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCO2)C1[C@H]2CC[C@H](O2)[C@H]1c1ccncc1
InChIInChI=1S/C20H20N2O4/c23-20(22-13-2-1-3-16-19(13)25-11-10-24-16)18-15-5-4-14(26-15)17(18)12-6-8-21-9-7-12/h1-3,6-9,14-15,17-18H,4-5,10-11H2,(H,22,23)/t14-,15+,17+,18?/m0/s1
InChIKeyFVYOWPHSCXQDHO-URHIDPGUSA-N
MW352.39 g/mol
LogP2.75
Rot. Bonds3

About (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118520326) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118520326
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCO2)C1[C@H]2CC[C@H](O2)[C@H]1c1ccncc1
InChIInChI=1S/C20H20N2O4/c23-20(22-13-2-1-3-16-19(13)25-11-10-24-16)18-15-5-4-14(26-15)17(18)12-6-8-21-9-7-12/h1-3,6-9,14-15,17-18H,4-5,10-11H2,(H,22,23)/t14-,15+,17+,18?/m0/s1
InChIKeyFVYOWPHSCXQDHO-URHIDPGUSA-N
XLogP2.75
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
(1R,2S,3R,4R)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98463451
(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510697
molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 144960996
N-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119298931
cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066114
(1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 171677364
9-amino-N-(2,3-dihydro-1,4-benzodioxin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986921
3-amino-N-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119740865
(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 160553731
(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21014127
N-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxamide;hydrochloride
CID 119298938

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118520326) is (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccc2c1OCCO2)C1[C@H]2CC[C@H](O2)[C@H]1c1ccncc1.
What is the InChIKey of (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FVYOWPHSCXQDHO-URHIDPGUSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-20(22-13-2-1-3-16-19(13)25-11-10-24-16)18-15-5-4-14(26-15)17(18)12-6-8-21-9-7-12/h1-3,6-9,14-15,17-18H,4-5,10-11H2,(H,22,23)/t14-,15+,17+,18?/m0/s1.
What are the key properties of (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118520326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).