(8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C37H50FN3O5 — CID 59825601

IUPAC(8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)C4CC=CC[C@H]4C3=O)O2)c1
InChIInChI=1S/C37H50FN3O5/c1-43-30-17-18-33(38)26(24-30)10-9-11-28-15-16-29(46-28)20-22-39-21-7-4-8-23-41-37(42)32-13-6-5-12-31(32)36(40-41)27-14-19-34(44-2)35(25-27)45-3/h5-6,14,17-19,24-25,28-29,31-32,39H,4,7-13,15-16,20-23H2,1-3H3/t28?,29?,31?,32-/m1/s1
InChIKeyILYANWOXFYOOPX-NXOXPMEMSA-N
MW635.82 g/mol
LogP6.70
Rot. Bonds17

About (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 59825601) has the molecular formula C37H50FN3O5 and a molecular weight of 635.82 g/mol. Its IUPAC name is (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID59825601
Molecular FormulaC37H50FN3O5
Molecular Weight635.82 g/mol
Exact Mass635.37
IUPAC Name(8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)C4CC=CC[C@H]4C3=O)O2)c1
InChIInChI=1S/C37H50FN3O5/c1-43-30-17-18-33(38)26(24-30)10-9-11-28-15-16-29(46-28)20-22-39-21-7-4-8-23-41-37(42)32-13-6-5-12-31(32)36(40-41)27-14-19-34(44-2)35(25-27)45-3/h5-6,14,17-19,24-25,28-29,31-32,39H,4,7-13,15-16,20-23H2,1-3H3/t28?,29?,31?,32-/m1/s1
InChIKeyILYANWOXFYOOPX-NXOXPMEMSA-N
XLogP6.70
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.82
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 59825601) is (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)C4CC=CC[C@H]4C3=O)O2)c1.
What is the InChIKey of (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is ILYANWOXFYOOPX-NXOXPMEMSA-N. The full InChI is InChI=1S/C37H50FN3O5/c1-43-30-17-18-33(38)26(24-30)10-9-11-28-15-16-29(46-28)20-22-39-21-7-4-8-23-41-37(42)32-13-6-5-12-31(32)36(40-41)27-14-19-34(44-2)35(25-27)45-3/h5-6,14,17-19,24-25,28-29,31-32,39H,4,7-13,15-16,20-23H2,1-3H3/t28?,29?,31?,32-/m1/s1.
What are the key properties of (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 635.82 g/mol, XLogP of 6.70, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4-(3,4-dimethoxyphenyl)-2-[5-[2-[5-[3-(2-fluoro-5-methoxyphenyl)propyl]oxolan-2-yl]ethylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 59825601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).