(5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one

C17H14FN5O — CID 135457810

IUPAC(5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C17H14FN5O/c18-10-3-4-13-12(8-10)15-14(5-7-20-17(24)16(15)21-13)23-22-11-2-1-6-19-9-11/h1-4,6,8-9,21-22H,5,7H2,(H,20,24)/b23-14+
InChIKeyBBSNLVGUSKQSBU-OEAKJJBVSA-N
MW323.33 g/mol
LogP2.65
Rot. Bonds2

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

(5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 135457810) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID135457810
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name(5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C17H14FN5O/c18-10-3-4-13-12(8-10)15-14(5-7-20-17(24)16(15)21-13)23-22-11-2-1-6-19-9-11/h1-4,6,8-9,21-22H,5,7H2,(H,20,24)/b23-14+
InChIKeyBBSNLVGUSKQSBU-OEAKJJBVSA-N
XLogP2.65
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.65
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 135457810) is (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21.
What is the InChIKey of (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is BBSNLVGUSKQSBU-OEAKJJBVSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-10-3-4-13-12(8-10)15-14(5-7-20-17(24)16(15)21-13)23-22-11-2-1-6-19-9-11/h1-4,6,8-9,21-22H,5,7H2,(H,20,24)/b23-14+.
What are the key properties of (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
(5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one has a molecular weight of 323.33 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-fluoro-5-(pyridin-3-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 135457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).