N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide

C18H24N6O4 — CID 11395115

IUPACN-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide
SMILESCOc1ccc2nc(NNC(=O)C3(CN(O)C=O)CCCCCC3)nnc2c1
InChIInChI=1S/C18H24N6O4/c1-28-13-6-7-14-15(10-13)20-22-17(19-14)23-21-16(26)18(11-24(27)12-25)8-4-2-3-5-9-18/h6-7,10,12,27H,2-5,8-9,11H2,1H3,(H,21,26)(H,19,22,23)
InChIKeyQYTXJEKEIBWYTG-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.66
Rot. Bonds7

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

N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide (PubChem CID 11395115) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide
PubChem CID11395115
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC NameN-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide
SMILESCOc1ccc2nc(NNC(=O)C3(CN(O)C=O)CCCCCC3)nnc2c1
InChIInChI=1S/C18H24N6O4/c1-28-13-6-7-14-15(10-13)20-22-17(19-14)23-21-16(26)18(11-24(27)12-25)8-4-2-3-5-9-18/h6-7,10,12,27H,2-5,8-9,11H2,1H3,(H,21,26)(H,19,22,23)
InChIKeyQYTXJEKEIBWYTG-UHFFFAOYSA-N
XLogP1.66
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.66
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-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide?
The IUPAC name of N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide (CID 11395115) is N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide.
What is the SMILES notation for N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide?
The canonical SMILES for N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide is COc1ccc2nc(NNC(=O)C3(CN(O)C=O)CCCCCC3)nnc2c1.
What is the InChIKey of N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide?
The InChIKey is QYTXJEKEIBWYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-28-13-6-7-14-15(10-13)20-22-17(19-14)23-21-16(26)18(11-24(27)12-25)8-4-2-3-5-9-18/h6-7,10,12,27H,2-5,8-9,11H2,1H3,(H,21,26)(H,19,22,23).
What are the key properties of N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide?
N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide has a molecular weight of 388.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[[1-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cycloheptyl]methyl]formamide is sourced from PubChem (CID 11395115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).