2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C19H17BrClFN2O3 — CID 18768533

IUPAC2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2c(F)cccc2Cl)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H17BrClFN2O3/c20-13-4-6-14(7-5-13)24-10-12(8-18(25)26)9-23(19(24)27)11-15-16(21)2-1-3-17(15)22/h1-7,12H,8-11H2,(H,25,26)
InChIKeyZKAMDAVQLYSJEU-UHFFFAOYSA-N
MW455.71 g/mol
LogP4.77
Rot. Bonds5

About 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768533) has the molecular formula C19H17BrClFN2O3 and a molecular weight of 455.71 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID18768533
Molecular FormulaC19H17BrClFN2O3
Molecular Weight455.71 g/mol
Exact Mass454.01
IUPAC Name2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2c(F)cccc2Cl)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H17BrClFN2O3/c20-13-4-6-14(7-5-13)24-10-12(8-18(25)26)9-23(19(24)27)11-15-16(21)2-1-3-17(15)22/h1-7,12H,8-11H2,(H,25,26)
InChIKeyZKAMDAVQLYSJEU-UHFFFAOYSA-N
XLogP4.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 18768533) is 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(Cc2c(F)cccc2Cl)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is ZKAMDAVQLYSJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClFN2O3/c20-13-4-6-14(7-5-13)24-10-12(8-18(25)26)9-23(19(24)27)11-15-16(21)2-1-3-17(15)22/h1-7,12H,8-11H2,(H,25,26).
What are the key properties of 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 455.71 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).