6-[(2,4-difluorophenyl)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

C21H24F2N6O2 — CID 138374394

IUPAC6-[(2,4-difluorophenyl)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)cc5F)CC4CC32)cn1
InChIInChI=1S/C21H24F2N6O2/c1-31-20-24-7-13(8-25-20)19-15-4-12-10-29(9-11-2-3-14(22)5-16(11)23)21(30)26-17(12)6-18(15)27-28-19/h2-3,5,7-8,12,15,17-19,27-28H,4,6,9-10H2,1H3,(H,26,30)
InChIKeyBPKGBOIVCGRRPX-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.90
Rot. Bonds4

About 6-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 138374394) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 CID138374394
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name6-[(2,4-difluorophenyl)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)cc5F)CC4CC32)cn1
InChIInChI=1S/C21H24F2N6O2/c1-31-20-24-7-13(8-25-20)19-15-4-12-10-29(9-11-2-3-14(22)5-16(11)23)21(30)26-17(12)6-18(15)27-28-19/h2-3,5,7-8,12,15,17-19,27-28H,4,6,9-10H2,1H3,(H,26,30)
InChIKeyBPKGBOIVCGRRPX-UHFFFAOYSA-N
XLogP1.90
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(2,4-difluorophenyl)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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Related Compounds

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
6-[(2,4-difluorophenyl)methyl]-3-pyridazin-4-yl-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374404
6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one
CID 138374393
4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile
CID 138374353
6-[1-(4-fluorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374334
6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374431
6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374442
1-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 77073122
6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101348
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]oxy-5-methoxypyrimidine
CID 171701129
1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
CID 64882658
1-[(2,4-difluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 64879364

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 138374394) is 6-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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)cc5F)CC4CC32)cn1.
What is the InChIKey of 6-[(2,4-difluorophenyl)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 BPKGBOIVCGRRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-31-20-24-7-13(8-25-20)19-15-4-12-10-29(9-11-2-3-14(22)5-16(11)23)21(30)26-17(12)6-18(15)27-28-19/h2-3,5,7-8,12,15,17-19,27-28H,4,6,9-10H2,1H3,(H,26,30).
What are the key properties of 6-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 430.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)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 138374394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).