5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C17H14ClN3O2 — CID 20916367

IUPAC5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C17H14ClN3O2/c18-13-4-5-15-16-12(13)9-14(21(16)7-8-23-15)17(22)20-10-11-3-1-2-6-19-11/h1-6,9H,7-8,10H2,(H,20,22)
InChIKeyFUIVVSLFXPCOJD-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.01
Rot. Bonds3

About 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 20916367) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID20916367
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C17H14ClN3O2/c18-13-4-5-15-16-12(13)9-14(21(16)7-8-23-15)17(22)20-10-11-3-1-2-6-19-11/h1-6,9H,7-8,10H2,(H,20,22)
InChIKeyFUIVVSLFXPCOJD-UHFFFAOYSA-N
XLogP3.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 20916367) is 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is O=C(NCc1ccccn1)c1cc2c(Cl)ccc3c2n1CCO3.
What is the InChIKey of 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is FUIVVSLFXPCOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-13-4-5-15-16-12(13)9-14(21(16)7-8-23-15)17(22)20-10-11-3-1-2-6-19-11/h1-6,9H,7-8,10H2,(H,20,22).
What are the key properties of 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 327.77 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(pyridin-2-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 20916367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).