6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

C21H25FN6O2 — CID 138374371

IUPAC6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCOc1ncc(C2NNC3CC4NC(=O)N(Cc5ccc(F)cc5)CC4CC32)cn1
InChIInChI=1S/C21H25FN6O2/c1-30-20-23-8-14(9-24-20)19-16-6-13-11-28(10-12-2-4-15(22)5-3-12)21(29)25-17(13)7-18(16)26-27-19/h2-5,8-9,13,16-19,26-27H,6-7,10-11H2,1H3,(H,25,29)
InChIKeyKWXOODUEOAEEGL-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.76
Rot. Bonds4

About 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (PubChem CID 138374371) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
PubChem CID138374371
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCOc1ncc(C2NNC3CC4NC(=O)N(Cc5ccc(F)cc5)CC4CC32)cn1
InChIInChI=1S/C21H25FN6O2/c1-30-20-23-8-14(9-24-20)19-16-6-13-11-28(10-12-2-4-15(22)5-3-12)21(29)25-17(13)7-18(16)26-27-19/h2-5,8-9,13,16-19,26-27H,6-7,10-11H2,1H3,(H,25,29)
InChIKeyKWXOODUEOAEEGL-UHFFFAOYSA-N
XLogP1.76
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (CID 138374371) is 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is COc1ncc(C2NNC3CC4NC(=O)N(Cc5ccc(F)cc5)CC4CC32)cn1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The InChIKey is KWXOODUEOAEEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-30-20-23-8-14(9-24-20)19-16-6-13-11-28(10-12-2-4-15(22)5-3-12)21(29)25-17(13)7-18(16)26-27-19/h2-5,8-9,13,16-19,26-27H,6-7,10-11H2,1H3,(H,25,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one has a molecular weight of 412.47 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is sourced from PubChem (CID 138374371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).