N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C18H16F2N4O2 — CID 46649392

IUPACN-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCC(NC(=O)CCn1nnc2ccccc2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N4O2/c1-11(12-6-7-14(19)15(20)10-12)21-17(25)8-9-24-18(26)13-4-2-3-5-16(13)22-23-24/h2-7,10-11H,8-9H2,1H3,(H,21,25)
InChIKeyJYWWVIKSPCGEBF-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.34
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 46649392) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID46649392
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCC(NC(=O)CCn1nnc2ccccc2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N4O2/c1-11(12-6-7-14(19)15(20)10-12)21-17(25)8-9-24-18(26)13-4-2-3-5-16(13)22-23-24/h2-7,10-11H,8-9H2,1H3,(H,21,25)
InChIKeyJYWWVIKSPCGEBF-UHFFFAOYSA-N
XLogP2.34
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47042855
N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 94798288
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
(2R)-N,N,4-trimethyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanamide
CID 51950558
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55447598
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 46649392) is N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CC(NC(=O)CCn1nnc2ccccc2c1=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is JYWWVIKSPCGEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-11(12-6-7-14(19)15(20)10-12)21-17(25)8-9-24-18(26)13-4-2-3-5-16(13)22-23-24/h2-7,10-11H,8-9H2,1H3,(H,21,25).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 358.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 46649392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).