(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C16H18N4O2 — CID 175644698

IUPAC(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1nc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)ccc1=O
InChIInChI=1S/C16H18N4O2/c1-19-15(21)3-2-13(18-19)11-5-14-12-4-10(7-17-8-12)9-20(14)16(22)6-11/h2-3,5-6,10,12,17H,4,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyJPICFLPZXVOZDY-CMPLNLGQSA-N
MW298.35 g/mol
LogP0.32
Rot. Bonds1

About (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175644698) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175644698
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1nc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)ccc1=O
InChIInChI=1S/C16H18N4O2/c1-19-15(21)3-2-13(18-19)11-5-14-12-4-10(7-17-8-12)9-20(14)16(22)6-11/h2-3,5-6,10,12,17H,4,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyJPICFLPZXVOZDY-CMPLNLGQSA-N
XLogP0.32
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171708734
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(1R,9S)-4-imidazo[1,2-a]pyridin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166613133
(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166613524
(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644993
(1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171711071
(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171713344
(1R,9S)-4-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500864
(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171710182
(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171325564
(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166620060
(1R,9S)-4-(fluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264022

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175644698) is (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1nc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)ccc1=O.
What is the InChIKey of (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JPICFLPZXVOZDY-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-19-15(21)3-2-13(18-19)11-5-14-12-4-10(7-17-8-12)9-20(14)16(22)6-11/h2-3,5-6,10,12,17H,4,7-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 298.35 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175644698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).