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

C17H13ClFN5O — CID 136644792

IUPAC5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCCC(=NNc2ccc(Cl)cn2)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C17H13ClFN5O/c18-9-1-4-14(21-8-9)24-23-13-5-6-20-17(25)16-15(13)11-7-10(19)2-3-12(11)22-16/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)
InChIKeyJFEXQCAPNBAVHH-UHFFFAOYSA-N
MW357.78 g/mol
LogP3.31
Rot. Bonds2

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

5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 136644792) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID136644792
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC Name5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCCC(=NNc2ccc(Cl)cn2)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C17H13ClFN5O/c18-9-1-4-14(21-8-9)24-23-13-5-6-20-17(25)16-15(13)11-7-10(19)2-3-12(11)22-16/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)
InChIKeyJFEXQCAPNBAVHH-UHFFFAOYSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136607368
7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136653094
(5E)-1-oxo-N-pyridin-3-yl-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indole-7-carboxamide
CID 135873830
(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
CID 70891464
N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
CID 68638151
1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
CID 59789218
(2E)-N-(2-aminocyclohexyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
CID 11474174
N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
CID 91359660
7-fluoro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 84739792
7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one
CID 90715970
5-chloro-N-[(2,5-difluorophenyl)methyl]pyridin-2-amine
CID 55235504
N-[(7-chloro-3,4-dihydro-2H-cyclopenta[b]indol-1-ylidene)amino]-1-(4,5-dihydro-1H-imidazol-2-yl)methanamine
CID 173213702

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 136644792) is 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCCC(=NNc2ccc(Cl)cn2)c2c1[nH]c1ccc(F)cc21.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is JFEXQCAPNBAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c18-9-1-4-14(21-8-9)24-23-13-5-6-20-17(25)16-15(13)11-7-10(19)2-3-12(11)22-16/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24).
What are the key properties of 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
5-[(5-chloro-2-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 5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 136644792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).