(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C23H24FN5O3 — CID 169423027

IUPAC(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCc1cccc(F)c1N1NC2C(CC1=O)NNC2c1ccc2c(c1)CN1C(=O)OC[C@@H]1C2
InChIInChI=1S/C23H24FN5O3/c1-12-3-2-4-17(24)22(12)29-19(30)9-18-21(27-29)20(26-25-18)14-6-5-13-8-16-11-32-23(31)28(16)10-15(13)7-14/h2-7,16,18,20-21,25-27H,8-11H2,1H3/t16-,18?,20?,21?/m0/s1
InChIKeyRVDFRZSLFUEDDE-UXGDZIPNSA-N
MW437.48 g/mol
LogP1.84
Rot. Bonds2

About (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 169423027) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID169423027
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCc1cccc(F)c1N1NC2C(CC1=O)NNC2c1ccc2c(c1)CN1C(=O)OC[C@@H]1C2
InChIInChI=1S/C23H24FN5O3/c1-12-3-2-4-17(24)22(12)29-19(30)9-18-21(27-29)20(26-25-18)14-6-5-13-8-16-11-32-23(31)28(16)10-15(13)7-14/h2-7,16,18,20-21,25-27H,8-11H2,1H3/t16-,18?,20?,21?/m0/s1
InChIKeyRVDFRZSLFUEDDE-UXGDZIPNSA-N
XLogP1.84
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 169423027) is (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is Cc1cccc(F)c1N1NC2C(CC1=O)NNC2c1ccc2c(c1)CN1C(=O)OC[C@@H]1C2.
What is the InChIKey of (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is RVDFRZSLFUEDDE-UXGDZIPNSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-12-3-2-4-17(24)22(12)29-19(30)9-18-21(27-29)20(26-25-18)14-6-5-13-8-16-11-32-23(31)28(16)10-15(13)7-14/h2-7,16,18,20-21,25-27H,8-11H2,1H3/t16-,18?,20?,21?/m0/s1.
What are the key properties of (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 437.48 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 169423027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).