(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C22H30N2O3 — CID 70123107

IUPAC(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1O
InChIInChI=1S/C22H30N2O3/c1-27-20-13-12-15(14-19(20)25)21-17-10-6-7-11-18(17)22(26)24(23-21)16-8-4-2-3-5-9-16/h12-14,16-18,25H,2-11H2,1H3/t17-,18+/m0/s1
InChIKeyMURIQPYMAWAJFS-ZWKOTPCHSA-N
MW370.49 g/mol
LogP4.48
Rot. Bonds3

About (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 70123107) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID70123107
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1O
InChIInChI=1S/C22H30N2O3/c1-27-20-13-12-15(14-19(20)25)21-17-10-6-7-11-18(17)22(26)24(23-21)16-8-4-2-3-5-9-16/h12-14,16-18,25H,2-11H2,1H3/t17-,18+/m0/s1
InChIKeyMURIQPYMAWAJFS-ZWKOTPCHSA-N
XLogP4.48
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 70123107) is (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1O.
What is the InChIKey of (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is MURIQPYMAWAJFS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-27-20-13-12-15(14-19(20)25)21-17-10-6-7-11-18(17)22(26)24(23-21)16-8-4-2-3-5-9-16/h12-14,16-18,25H,2-11H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 370.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 70123107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).