N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide

C18H26N6O4 — CID 10249807

IUPACN-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide
SMILESCOc1ccc2nc(NNC(=O)[C@H](CCCC(C)C)CN(O)C=O)nnc2c1
InChIInChI=1S/C18H26N6O4/c1-12(2)5-4-6-13(10-24(27)11-25)17(26)21-23-18-19-15-8-7-14(28-3)9-16(15)20-22-18/h7-9,11-13,27H,4-6,10H2,1-3H3,(H,21,26)(H,19,22,23)/t13-/m1/s1
InChIKeyCMXTZURJOFHSBU-CYBMUJFWSA-N
MW390.44 g/mol
LogP1.77
Rot. Bonds11

About N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide

N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide (PubChem CID 10249807) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide
PubChem CID10249807
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC NameN-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide
SMILESCOc1ccc2nc(NNC(=O)[C@H](CCCC(C)C)CN(O)C=O)nnc2c1
InChIInChI=1S/C18H26N6O4/c1-12(2)5-4-6-13(10-24(27)11-25)17(26)21-23-18-19-15-8-7-14(28-3)9-16(15)20-22-18/h7-9,11-13,27H,4-6,10H2,1-3H3,(H,21,26)(H,19,22,23)/t13-/m1/s1
InChIKeyCMXTZURJOFHSBU-CYBMUJFWSA-N
XLogP1.77
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide (CID 10249807) is N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide is COc1ccc2nc(NNC(=O)[C@H](CCCC(C)C)CN(O)C=O)nnc2c1.
What is the InChIKey of N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide?
The InChIKey is CMXTZURJOFHSBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-12(2)5-4-6-13(10-24(27)11-25)17(26)21-23-18-19-15-8-7-14(28-3)9-16(15)20-22-18/h7-9,11-13,27H,4-6,10H2,1-3H3,(H,21,26)(H,19,22,23)/t13-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide?
N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide has a molecular weight of 390.44 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2R)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-6-methylheptyl]formamide is sourced from PubChem (CID 10249807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).