(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C20H23ClN2O2 — CID 69489908

IUPAC(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-25-18-11-10-13(12-17(18)21)19-15-8-4-5-9-16(15)20(24)23(22-19)14-6-2-3-7-14/h4-5,10-12,14-16H,2-3,6-9H2,1H3/t15-,16+/m1/s1
InChIKeyHZXQJGPDTRZCNX-CVEARBPZSA-N
MW358.87 g/mol
LogP4.42
Rot. Bonds3

About (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 69489908) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID69489908
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-25-18-11-10-13(12-17(18)21)19-15-8-4-5-9-16(15)20(24)23(22-19)14-6-2-3-7-14/h4-5,10-12,14-16H,2-3,6-9H2,1H3/t15-,16+/m1/s1
InChIKeyHZXQJGPDTRZCNX-CVEARBPZSA-N
XLogP4.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aS)-2-cyclopentyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70120964
2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690917
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 127041035
3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide
CID 138753179
ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
CID 10983306
(4aR,8aS)-2-(2,3-dihydro-1H-inden-2-yl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70002882
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101133937
(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 70123107
4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
CID 18436683
2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11071990
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 91547374
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 69489908) is (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1Cl.
What is the InChIKey of (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is HZXQJGPDTRZCNX-CVEARBPZSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-25-18-11-10-13(12-17(18)21)19-15-8-4-5-9-16(15)20(24)23(22-19)14-6-2-3-7-14/h4-5,10-12,14-16H,2-3,6-9H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 358.87 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 69489908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).