2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde

C20H17BrFN3O — CID 87584877

IUPAC2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H17BrFN3O/c21-15-2-4-19-18(9-15)20(24-12-23-19)25-7-5-13(6-8-25)17-10-16(22)3-1-14(17)11-26/h1-4,9-13H,5-8H2
InChIKeyGJTBAHVVCLELAX-UHFFFAOYSA-N
MW414.28 g/mol
LogP4.73
Rot. Bonds3

About 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde

2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde (PubChem CID 87584877) has the molecular formula C20H17BrFN3O and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde
PubChem CID87584877
Molecular FormulaC20H17BrFN3O
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC Name2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H17BrFN3O/c21-15-2-4-19-18(9-15)20(24-12-23-19)25-7-5-13(6-8-25)17-10-16(22)3-1-14(17)11-26/h1-4,9-13H,5-8H2
InChIKeyGJTBAHVVCLELAX-UHFFFAOYSA-N
XLogP4.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
The IUPAC name of 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde (CID 87584877) is 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde is O=Cc1ccc(F)cc1C1CCN(c2ncnc3ccc(Br)cc23)CC1.
What is the InChIKey of 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
The InChIKey is GJTBAHVVCLELAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O/c21-15-2-4-19-18(9-15)20(24-12-23-19)25-7-5-13(6-8-25)17-10-16(22)3-1-14(17)11-26/h1-4,9-13H,5-8H2.
What are the key properties of 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde has a molecular weight of 414.28 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde is sourced from PubChem (CID 87584877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).