N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide

C19H21N3O3 — CID 118700331

IUPACN-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1
InChIInChI=1S/C19H21N3O3/c1-2-24-17-8-7-14(10-21-17)22-19(23)13-5-3-12(4-6-13)18-16-9-15(25-18)11-20-16/h3-8,10,15-16,18,20H,2,9,11H2,1H3,(H,22,23)/t15-,16-,18+/m0/s1
InChIKeyXWOMTMCRCYGJBH-XYJFISCASA-N
MW339.40 g/mol
LogP2.53
Rot. Bonds5

About N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide

N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide (PubChem CID 118700331) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
PubChem CID118700331
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1
InChIInChI=1S/C19H21N3O3/c1-2-24-17-8-7-14(10-21-17)22-19(23)13-5-3-12(4-6-13)18-16-9-15(25-18)11-20-16/h3-8,10,15-16,18,20H,2,9,11H2,1H3,(H,22,23)/t15-,16-,18+/m0/s1
InChIKeyXWOMTMCRCYGJBH-XYJFISCASA-N
XLogP2.53
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The IUPAC name of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide (CID 118700331) is N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide.
What is the SMILES notation for N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The canonical SMILES for N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide is CCOc1ccc(NC(=O)c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.
What is the InChIKey of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The InChIKey is XWOMTMCRCYGJBH-XYJFISCASA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-24-17-8-7-14(10-21-17)22-19(23)13-5-3-12(4-6-13)18-16-9-15(25-18)11-20-16/h3-8,10,15-16,18,20H,2,9,11H2,1H3,(H,22,23)/t15-,16-,18+/m0/s1.
What are the key properties of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide has a molecular weight of 339.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide is sourced from PubChem (CID 118700331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).