4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C30H33N3O5 — CID 23511560

IUPAC4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(=O)C3CC=CCC23)c2c1OC(C)(C)C2
InChIInChI=1S/C30H33N3O5/c1-30(2)18-24-22(12-13-25(36-3)27(24)38-30)26-21-6-4-5-7-23(21)29(35)33(31-26)20-10-8-19(9-11-20)28(34)32-14-16-37-17-15-32/h4-5,8-13,21,23H,6-7,14-18H2,1-3H3
InChIKeyYBEYLVNJNWPRQQ-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.21
Rot. Bonds4

About 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 23511560) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID23511560
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(=O)C3CC=CCC23)c2c1OC(C)(C)C2
InChIInChI=1S/C30H33N3O5/c1-30(2)18-24-22(12-13-25(36-3)27(24)38-30)26-21-6-4-5-7-23(21)29(35)33(31-26)20-10-8-19(9-11-20)28(34)32-14-16-37-17-15-32/h4-5,8-13,21,23H,6-7,14-18H2,1-3H3
InChIKeyYBEYLVNJNWPRQQ-UHFFFAOYSA-N
XLogP4.21
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11110952
(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70004066
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 139999018
(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 57290076
lithium 4-(morpholine-4-carbonyl)benzoate
CID 142428468
7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739978
2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690894
N-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]propanamide
CID 50875914
2-(2-methoxyphenoxy)-N-[4-(morpholine-4-carbonyl)phenyl]propanamide
CID 17194742
[4-(3-methoxy-4-pyridinyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 162632308

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 23511560) is 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(=O)C3CC=CCC23)c2c1OC(C)(C)C2.
What is the InChIKey of 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is YBEYLVNJNWPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-30(2)18-24-22(12-13-25(36-3)27(24)38-30)26-21-6-4-5-7-23(21)29(35)33(31-26)20-10-8-19(9-11-20)28(34)32-14-16-37-17-15-32/h4-5,8-13,21,23H,6-7,14-18H2,1-3H3.
What are the key properties of 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 515.61 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 23511560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).