3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol

C14H10F9N3O2 — CID 137183593

IUPAC3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol
SMILESCC1=Nc2ccccc2NC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=NO
InChIInChI=1S/C14H10F9N3O2/c1-6-9(26-28)10(27,25-8-5-3-2-4-7(8)24-6)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-5,25,27-28H,1H3
InChIKeyXSQYOFUXARREHA-UHFFFAOYSA-N
MW423.24 g/mol
LogP4.19
Rot. Bonds3

About 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol

3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol (PubChem CID 137183593) has the molecular formula C14H10F9N3O2 and a molecular weight of 423.24 g/mol. Its IUPAC name is 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol.

Molecular Properties

Compound Name3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol
PubChem CID137183593
Molecular FormulaC14H10F9N3O2
Molecular Weight423.24 g/mol
Exact Mass423.06
IUPAC Name3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol
SMILESCC1=Nc2ccccc2NC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=NO
InChIInChI=1S/C14H10F9N3O2/c1-6-9(26-28)10(27,25-8-5-3-2-4-7(8)24-6)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-5,25,27-28H,1H3
InChIKeyXSQYOFUXARREHA-UHFFFAOYSA-N
XLogP4.19
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol?
The IUPAC name of 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol (CID 137183593) is 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol.
What is the SMILES notation for 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol?
The canonical SMILES for 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol is CC1=Nc2ccccc2NC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=NO.
What is the InChIKey of 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol?
The InChIKey is XSQYOFUXARREHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F9N3O2/c1-6-9(26-28)10(27,25-8-5-3-2-4-7(8)24-6)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-5,25,27-28H,1H3.
What are the key properties of 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol?
3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol has a molecular weight of 423.24 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,5-benzodiazepin-2-ol is sourced from PubChem (CID 137183593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).