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

C20H22F2N6O — CID 138374404

IUPAC6-[(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
SMILESO=C1NC2CC3NNC(c4ccnnc4)C3CC2CN1Cc1ccc(F)cc1F
InChIInChI=1S/C20H22F2N6O/c21-14-2-1-12(16(22)6-14)9-28-10-13-5-15-18(7-17(13)25-20(28)29)26-27-19(15)11-3-4-23-24-8-11/h1-4,6,8,13,15,17-19,26-27H,5,7,9-10H2,(H,25,29)
InChIKeyUKZYNAKVYLIEIC-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.89
Rot. Bonds3

About 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

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 (PubChem CID 138374404) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID138374404
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name6-[(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
SMILESO=C1NC2CC3NNC(c4ccnnc4)C3CC2CN1Cc1ccc(F)cc1F
InChIInChI=1S/C20H22F2N6O/c21-14-2-1-12(16(22)6-14)9-28-10-13-5-15-18(7-17(13)25-20(28)29)26-27-19(15)11-3-4-23-24-8-11/h1-4,6,8,13,15,17-19,26-27H,5,7,9-10H2,(H,25,29)
InChIKeyUKZYNAKVYLIEIC-UHFFFAOYSA-N
XLogP1.89
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC2CC3NNC(c4ccnnc4)C3CC2CN1Cc1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is UKZYNAKVYLIEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c21-14-2-1-12(16(22)6-14)9-28-10-13-5-15-18(7-17(13)25-20(28)29)26-27-19(15)11-3-4-23-24-8-11/h1-4,6,8,13,15,17-19,26-27H,5,7,9-10H2,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 400.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138374404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).