N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide

C25H23F2N3O3 — CID 46069806

IUPACN-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C25H23F2N3O3/c1-33-19-10-8-18(9-11-19)24(31)28-22-5-2-3-6-23(22)30-14-4-13-29(25(30)32)16-17-7-12-20(26)21(27)15-17/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,28,31)
InChIKeyJTRDHBFBHFKHEL-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.06
Rot. Bonds6

About N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide (PubChem CID 46069806) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide
PubChem CID46069806
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC NameN-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C25H23F2N3O3/c1-33-19-10-8-18(9-11-19)24(31)28-22-5-2-3-6-23(22)30-14-4-13-29(25(30)32)16-17-7-12-20(26)21(27)15-17/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,28,31)
InChIKeyJTRDHBFBHFKHEL-UHFFFAOYSA-N
XLogP5.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide (CID 46069806) is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide?
The InChIKey is JTRDHBFBHFKHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-33-19-10-8-18(9-11-19)24(31)28-22-5-2-3-6-23(22)30-14-4-13-29(25(30)32)16-17-7-12-20(26)21(27)15-17/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,28,31).
What are the key properties of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide?
N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide has a molecular weight of 451.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 46069806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).