(5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one

C17H13ClFN5O — CID 135442649

IUPAC(5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C17H13ClFN5O/c18-16-13(2-1-6-20-16)24-23-12-5-7-21-17(25)15-14(12)10-8-9(19)3-4-11(10)22-15/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+
InChIKeyTVKHEKZVCHMORX-FSJBWODESA-N
MW357.78 g/mol
LogP3.31
Rot. Bonds2

About (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one

(5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 135442649) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID135442649
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC Name(5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C17H13ClFN5O/c18-16-13(2-1-6-20-16)24-23-12-5-7-21-17(25)15-14(12)10-8-9(19)3-4-11(10)22-15/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+
InChIKeyTVKHEKZVCHMORX-FSJBWODESA-N
XLogP3.31
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 135442649) is (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(F)cc21.
What is the InChIKey of (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is TVKHEKZVCHMORX-FSJBWODESA-N. The full InChI is InChI=1S/C17H13ClFN5O/c18-16-13(2-1-6-20-16)24-23-12-5-7-21-17(25)15-14(12)10-8-9(19)3-4-11(10)22-15/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+.
What are the key properties of (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
(5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one has a molecular weight of 357.78 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 135442649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).