(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

C22H20Cl2N4O2 — CID 69489641

IUPAC(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(c3ccc4[nH]ncc4c3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl.Cl
InChIInChI=1S/C22H19ClN4O2.ClH/c1-29-20-9-6-13(11-18(20)23)21-16-4-2-3-5-17(16)22(28)27(26-21)15-7-8-19-14(10-15)12-24-25-19;/h2-3,6-12,16-17H,4-5H2,1H3,(H,24,25);1H/t16-,17+;/m0./s1
InChIKeyKIJQHBAOVUQRAC-MCJVGQIASA-N
MW443.33 g/mol
LogP4.98
Rot. Bonds3

About (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (PubChem CID 69489641) has the molecular formula C22H20Cl2N4O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
PubChem CID69489641
Molecular FormulaC22H20Cl2N4O2
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC Name(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(c3ccc4[nH]ncc4c3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl.Cl
InChIInChI=1S/C22H19ClN4O2.ClH/c1-29-20-9-6-13(11-18(20)23)21-16-4-2-3-5-17(16)22(28)27(26-21)15-7-8-19-14(10-15)12-24-25-19;/h2-3,6-12,16-17H,4-5H2,1H3,(H,24,25);1H/t16-,17+;/m0./s1
InChIKeyKIJQHBAOVUQRAC-MCJVGQIASA-N
XLogP4.98
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The IUPAC name of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (CID 69489641) is (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(c3ccc4[nH]ncc4c3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl.Cl.
What is the InChIKey of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The InChIKey is KIJQHBAOVUQRAC-MCJVGQIASA-N. The full InChI is InChI=1S/C22H19ClN4O2.ClH/c1-29-20-9-6-13(11-18(20)23)21-16-4-2-3-5-17(16)22(28)27(26-21)15-7-8-19-14(10-15)12-24-25-19;/h2-3,6-12,16-17H,4-5H2,1H3,(H,24,25);1H/t16-,17+;/m0./s1.
What are the key properties of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride has a molecular weight of 443.33 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(1H-indazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 69489641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).