N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide

C16H21FN6O3 — CID 10384150

IUPACN-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1nnc2cc(F)ccc2n1
InChIInChI=1S/C16H21FN6O3/c1-2-3-4-5-11(9-23(26)10-24)15(25)20-22-16-18-13-7-6-12(17)8-14(13)19-21-16/h6-8,10-11,26H,2-5,9H2,1H3,(H,20,25)(H,18,21,22)/t11-/m1/s1
InChIKeyPEJSHZCFMRUBLR-LLVKDONJSA-N
MW364.38 g/mol
LogP1.65
Rot. Bonds10

About N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 10384150) has the molecular formula C16H21FN6O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID10384150
Molecular FormulaC16H21FN6O3
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC NameN-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1nnc2cc(F)ccc2n1
InChIInChI=1S/C16H21FN6O3/c1-2-3-4-5-11(9-23(26)10-24)15(25)20-22-16-18-13-7-6-12(17)8-14(13)19-21-16/h6-8,10-11,26H,2-5,9H2,1H3,(H,20,25)(H,18,21,22)/t11-/m1/s1
InChIKeyPEJSHZCFMRUBLR-LLVKDONJSA-N
XLogP1.65
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 10384150) is N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1nnc2cc(F)ccc2n1.
What is the InChIKey of N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is PEJSHZCFMRUBLR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21FN6O3/c1-2-3-4-5-11(9-23(26)10-24)15(25)20-22-16-18-13-7-6-12(17)8-14(13)19-21-16/h6-8,10-11,26H,2-5,9H2,1H3,(H,20,25)(H,18,21,22)/t11-/m1/s1.
What are the key properties of N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 364.38 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 10384150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).