(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

C15H16N4O2 — CID 134370923

IUPAC(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3c2C[C@@H]2CC[C@H]3O2)cn1
InChIInChI=1S/C15H16N4O2/c1-19-7-8(6-17-19)10-5-12(15(16)20)18-14-11(10)4-9-2-3-13(14)21-9/h5-7,9,13H,2-4H2,1H3,(H2,16,20)/t9-,13+/m0/s1
InChIKeySOPCCMQVWBTTME-TVQRCGJNSA-N
MW284.32 g/mol
LogP1.36
Rot. Bonds2

About (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (PubChem CID 134370923) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
PubChem CID134370923
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3c2C[C@@H]2CC[C@H]3O2)cn1
InChIInChI=1S/C15H16N4O2/c1-19-7-8(6-17-19)10-5-12(15(16)20)18-14-11(10)4-9-2-3-13(14)21-9/h5-7,9,13H,2-4H2,1H3,(H2,16,20)/t9-,13+/m0/s1
InChIKeySOPCCMQVWBTTME-TVQRCGJNSA-N
XLogP1.36
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (CID 134370923) is (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is Cn1cc(-c2cc(C(N)=O)nc3c2C[C@@H]2CC[C@H]3O2)cn1.
What is the InChIKey of (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is SOPCCMQVWBTTME-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-19-7-8(6-17-19)10-5-12(15(16)20)18-14-11(10)4-9-2-3-13(14)21-9/h5-7,9,13H,2-4H2,1H3,(H2,16,20)/t9-,13+/m0/s1.
What are the key properties of (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
(1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 284.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-(1-methylpyrazol-4-yl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 134370923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).