1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine

C16H19ClN4 — CID 79165650

IUPAC1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine
SMILESCN1C2CCC1CN(c1nnc(Cl)c3ccccc13)CC2
InChIInChI=1S/C16H19ClN4/c1-20-11-6-7-12(20)10-21(9-8-11)16-14-5-3-2-4-13(14)15(17)18-19-16/h2-5,11-12H,6-10H2,1H3
InChIKeyFYAUVRXEALNSAE-UHFFFAOYSA-N
MW302.81 g/mol
LogP2.96
Rot. Bonds1

About 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine

1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine (PubChem CID 79165650) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine.

Molecular Properties

Compound Name1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine
PubChem CID79165650
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine
SMILESCN1C2CCC1CN(c1nnc(Cl)c3ccccc13)CC2
InChIInChI=1S/C16H19ClN4/c1-20-11-6-7-12(20)10-21(9-8-11)16-14-5-3-2-4-13(14)15(17)18-19-16/h2-5,11-12H,6-10H2,1H3
InChIKeyFYAUVRXEALNSAE-UHFFFAOYSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine
CID 63154781
1-chloro-4-(3-propylpyrrolidin-1-yl)phthalazine
CID 113418390
1-chloro-4-(3-methylpiperazin-1-yl)phthalazine
CID 76610680
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chlorophthalazine
CID 62142512
1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
CID 62142535
1-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62140804
[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]methanol
CID 79175516
4-(4-chlorophthalazin-1-yl)-2-ethylmorpholine
CID 62141546
2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thieno[2,3-d]pyrimidine
CID 103322041
1-chloro-4-(4-propylpiperazin-1-yl)phthalazine
CID 62140608
6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid
CID 79170050
[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]carbamic acid
CID 87338891

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine?
The IUPAC name of 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine (CID 79165650) is 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine.
What is the SMILES notation for 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine?
The canonical SMILES for 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine is CN1C2CCC1CN(c1nnc(Cl)c3ccccc13)CC2.
What is the InChIKey of 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine?
The InChIKey is FYAUVRXEALNSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-20-11-6-7-12(20)10-21(9-8-11)16-14-5-3-2-4-13(14)15(17)18-19-16/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine?
1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine has a molecular weight of 302.81 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine is sourced from PubChem (CID 79165650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).