N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide

C17H23FN6O3 — CID 87264152

IUPACN-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
SMILESCC(C)CCC[C@@H](CN(O)C=O)C(=O)NNc1nnc2cc(F)ccc2n1
InChIInChI=1S/C17H23FN6O3/c1-11(2)4-3-5-12(9-24(27)10-25)16(26)21-23-17-19-14-7-6-13(18)8-15(14)20-22-17/h6-8,10-12,27H,3-5,9H2,1-2H3,(H,21,26)(H,19,22,23)/t12-/m0/s1
InChIKeyYYEZNNBRJRJESP-LBPRGKRZSA-N
MW378.41 g/mol
LogP1.90
Rot. Bonds10

About N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide

N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide (PubChem CID 87264152) has the molecular formula C17H23FN6O3 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
PubChem CID87264152
Molecular FormulaC17H23FN6O3
Molecular Weight378.41 g/mol
Exact Mass378.18
IUPAC NameN-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
SMILESCC(C)CCC[C@@H](CN(O)C=O)C(=O)NNc1nnc2cc(F)ccc2n1
InChIInChI=1S/C17H23FN6O3/c1-11(2)4-3-5-12(9-24(27)10-25)16(26)21-23-17-19-14-7-6-13(18)8-15(14)20-22-17/h6-8,10-12,27H,3-5,9H2,1-2H3,(H,21,26)(H,19,22,23)/t12-/m0/s1
InChIKeyYYEZNNBRJRJESP-LBPRGKRZSA-N
XLogP1.90
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide (CID 87264152) is N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide is CC(C)CCC[C@@H](CN(O)C=O)C(=O)NNc1nnc2cc(F)ccc2n1.
What is the InChIKey of N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
The InChIKey is YYEZNNBRJRJESP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23FN6O3/c1-11(2)4-3-5-12(9-24(27)10-25)16(26)21-23-17-19-14-7-6-13(18)8-15(14)20-22-17/h6-8,10-12,27H,3-5,9H2,1-2H3,(H,21,26)(H,19,22,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide has a molecular weight of 378.41 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(7-fluoro-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide is sourced from PubChem (CID 87264152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).