2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one

C22H21ClFN5O — CID 95855930

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one
SMILESO=c1cc2c(nn1Cc1c(F)cccc1Cl)-c1cnc(N3CCCCC3)nc1CC2
InChIInChI=1S/C22H21ClFN5O/c23-17-5-4-6-18(24)16(17)13-29-20(30)11-14-7-8-19-15(21(14)27-29)12-25-22(26-19)28-9-2-1-3-10-28/h4-6,11-12H,1-3,7-10,13H2
InChIKeyYQZHHFLVFJIQAG-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.63
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one

2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one (PubChem CID 95855930) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one
PubChem CID95855930
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one
SMILESO=c1cc2c(nn1Cc1c(F)cccc1Cl)-c1cnc(N3CCCCC3)nc1CC2
InChIInChI=1S/C22H21ClFN5O/c23-17-5-4-6-18(24)16(17)13-29-20(30)11-14-7-8-19-15(21(14)27-29)12-25-22(26-19)28-9-2-1-3-10-28/h4-6,11-12H,1-3,7-10,13H2
InChIKeyYQZHHFLVFJIQAG-UHFFFAOYSA-N
XLogP3.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one (CID 95855930) is 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one is O=c1cc2c(nn1Cc1c(F)cccc1Cl)-c1cnc(N3CCCCC3)nc1CC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one?
The InChIKey is YQZHHFLVFJIQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-17-5-4-6-18(24)16(17)13-29-20(30)11-14-7-8-19-15(21(14)27-29)12-25-22(26-19)28-9-2-1-3-10-28/h4-6,11-12H,1-3,7-10,13H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one?
2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one has a molecular weight of 425.90 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-8-piperidin-1-yl-5,6-dihydropyridazino[3,4-f]quinazolin-3-one is sourced from PubChem (CID 95855930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).