2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C28H38N2O3 — CID 10884865

IUPAC2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CCCCC23)c2c1OC1(CCCC1)C2
InChIInChI=1S/C28H38N2O3/c1-32-24-15-14-21(23-18-28(33-26(23)24)16-8-9-17-28)25-20-12-6-7-13-22(20)27(31)30(29-25)19-10-4-2-3-5-11-19/h14-15,19-20,22H,2-13,16-18H2,1H3
InChIKeyZKVBVKZJTSAZMU-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.02
Rot. Bonds3

About 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10884865) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10884865
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CCCCC23)c2c1OC1(CCCC1)C2
InChIInChI=1S/C28H38N2O3/c1-32-24-15-14-21(23-18-28(33-26(23)24)16-8-9-17-28)25-20-12-6-7-13-22(20)27(31)30(29-25)19-10-4-2-3-5-11-19/h14-15,19-20,22H,2-13,16-18H2,1H3
InChIKeyZKVBVKZJTSAZMU-UHFFFAOYSA-N
XLogP6.02
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one with MolForge

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Related Compounds

2-Cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10068486
2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10432384
2-Cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11058378
2-Cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11089927
2-Cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11122701
2-Cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11824398
2-(2,3-dihydro-1H-inden-2-yl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690934
(4aS,8aR)-2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 24841825
2-Cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
CID 71449884
2-Cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one
CID 71460717
2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10411395
2-Cycloheptyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 9867688

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10884865) is 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CCCCC23)c2c1OC1(CCCC1)C2.
What is the InChIKey of 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is ZKVBVKZJTSAZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-32-24-15-14-21(23-18-28(33-26(23)24)16-8-9-17-28)25-20-12-6-7-13-22(20)27(31)30(29-25)19-10-4-2-3-5-11-19/h14-15,19-20,22H,2-13,16-18H2,1H3.
What are the key properties of 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 450.62 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10884865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).