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

C14H15ClN2O2 — CID 20916391

IUPAC5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCCCNC(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C14H15ClN2O2/c1-2-5-16-14(18)11-8-9-10(15)3-4-12-13(9)17(11)6-7-19-12/h3-4,8H,2,5-7H2,1H3,(H,16,18)
InChIKeyDONPLBHEXVIQKO-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.83
Rot. Bonds3

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

5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 20916391) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID20916391
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCCCNC(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C14H15ClN2O2/c1-2-5-16-14(18)11-8-9-10(15)3-4-12-13(9)17(11)6-7-19-12/h3-4,8H,2,5-7H2,1H3,(H,16,18)
InChIKeyDONPLBHEXVIQKO-UHFFFAOYSA-N
XLogP2.83
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-propyl-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-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 20916391) is 5-chloro-N-propyl-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-propyl-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-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CCCNC(=O)c1cc2c(Cl)ccc3c2n1CCO3.
What is the InChIKey of 5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is DONPLBHEXVIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-2-5-16-14(18)11-8-9-10(15)3-4-12-13(9)17(11)6-7-19-12/h3-4,8H,2,5-7H2,1H3,(H,16,18).
What are the key properties of 5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 278.74 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-propyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 20916391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).