3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C22H14Cl2FN3O3 — CID 163301000

IUPAC3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccc(F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H14Cl2FN3O3/c23-15-8-13(9-16(24)20(15)29)21(30)27-18-6-2-5-17-19(18)22(31)28(11-26-17)10-12-3-1-4-14(25)7-12/h1-9,11,29H,10H2,(H,27,30)
InChIKeyAXIUAQZKVUKSMY-UHFFFAOYSA-N
MW458.28 g/mol
LogP4.85
Rot. Bonds4

About 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301000) has the molecular formula C22H14Cl2FN3O3 and a molecular weight of 458.28 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301000
Molecular FormulaC22H14Cl2FN3O3
Molecular Weight458.28 g/mol
Exact Mass457.04
IUPAC Name3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccc(F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H14Cl2FN3O3/c23-15-8-13(9-16(24)20(15)29)21(30)27-18-6-2-5-17-19(18)22(31)28(11-26-17)10-12-3-1-4-14(25)7-12/h1-9,11,29H,10H2,(H,27,30)
InChIKeyAXIUAQZKVUKSMY-UHFFFAOYSA-N
XLogP4.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 163301000) is 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is O=C(Nc1cccc2ncn(Cc3cccc(F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is AXIUAQZKVUKSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2FN3O3/c23-15-8-13(9-16(24)20(15)29)21(30)27-18-6-2-5-17-19(18)22(31)28(11-26-17)10-12-3-1-4-14(25)7-12/h1-9,11,29H,10H2,(H,27,30).
What are the key properties of 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 458.28 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[(3-fluorophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).