[4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone

C27H28FN3O2 — CID 141215115

IUPAC[4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2cc(CCc3nncc4c3CCCC4)ccc2F)cc1)N1CCOCC1
InChIInChI=1S/C27H28FN3O2/c28-25-11-5-19(6-12-26-23-4-2-1-3-22(23)18-29-30-26)17-24(25)20-7-9-21(10-8-20)27(32)31-13-15-33-16-14-31/h5,7-11,17-18H,1-4,6,12-16H2
InChIKeyZMJCLDZEHCBXOI-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.42
Rot. Bonds5

About [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone

[4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 141215115) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone
PubChem CID141215115
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name[4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2cc(CCc3nncc4c3CCCC4)ccc2F)cc1)N1CCOCC1
InChIInChI=1S/C27H28FN3O2/c28-25-11-5-19(6-12-26-23-4-2-1-3-22(23)18-29-30-26)17-24(25)20-7-9-21(10-8-20)27(32)31-13-15-33-16-14-31/h5,7-11,17-18H,1-4,6,12-16H2
InChIKeyZMJCLDZEHCBXOI-UHFFFAOYSA-N
XLogP4.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone (CID 141215115) is [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2cc(CCc3nncc4c3CCCC4)ccc2F)cc1)N1CCOCC1.
What is the InChIKey of [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ZMJCLDZEHCBXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-25-11-5-19(6-12-26-23-4-2-1-3-22(23)18-29-30-26)17-24(25)20-7-9-21(10-8-20)27(32)31-13-15-33-16-14-31/h5,7-11,17-18H,1-4,6,12-16H2.
What are the key properties of [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone?
[4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 445.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-5-[2-(5,6,7,8-tetrahydrophthalazin-1-yl)ethyl]phenyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141215115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).