1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one

C15H20N6O2 — CID 118783903

IUPAC1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C15H20N6O2/c22-15(3-1-6-20-7-2-5-17-20)19-8-4-14-13(10-19)21-12(11-23-14)9-16-18-21/h2,5,7,9,13-14H,1,3-4,6,8,10-11H2/t13-,14-/m0/s1
InChIKeyWLZWEBIUOOXNNB-KBPBESRZSA-N
MW316.37 g/mol
LogP0.63
Rot. Bonds4

About 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one

1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 118783903) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID118783903
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C15H20N6O2/c22-15(3-1-6-20-7-2-5-17-20)19-8-4-14-13(10-19)21-12(11-23-14)9-16-18-21/h2,5,7,9,13-14H,1,3-4,6,8,10-11H2/t13-,14-/m0/s1
InChIKeyWLZWEBIUOOXNNB-KBPBESRZSA-N
XLogP0.63
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one (CID 118783903) is 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is WLZWEBIUOOXNNB-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20N6O2/c22-15(3-1-6-20-7-2-5-17-20)19-8-4-14-13(10-19)21-12(11-23-14)9-16-18-21/h2,5,7,9,13-14H,1,3-4,6,8,10-11H2/t13-,14-/m0/s1.
What are the key properties of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 316.37 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 118783903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).