(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide

C14H12FN3O2 — CID 70891464

IUPAC(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESNC(=O)/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C14H12FN3O2/c15-8-1-2-10-9(6-8)12-7(5-11(16)19)3-4-17-14(20)13(12)18-10/h1-2,5-6,18H,3-4H2,(H2,16,19)(H,17,20)/b7-5+
InChIKeyHPIMQPYXIYNPTG-FNORWQNLSA-N
MW273.27 g/mol
LogP1.31
Rot. Bonds1

About (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide

(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (PubChem CID 70891464) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
PubChem CID70891464
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESNC(=O)/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C14H12FN3O2/c15-8-1-2-10-9(6-8)12-7(5-11(16)19)3-4-17-14(20)13(12)18-10/h1-2,5-6,18H,3-4H2,(H2,16,19)(H,17,20)/b7-5+
InChIKeyHPIMQPYXIYNPTG-FNORWQNLSA-N
XLogP1.31
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide with MolForge

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Related Compounds

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
1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
CID 59789226
7-fluoro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 84739792
5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136644792
(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide
CID 68638586
2-(7-fluoro-1-oxo-3,10-dihydro-2H-azepino[3,4-b]indol-5-yl)-N-propylacetamide
CID 11232300
7-fluoro-2,4-dihydro-1H-cyclopenta[b]indol-3-one
CID 51052054
[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea
CID 136501195
8-amino-2,3,4,5-tetrahydropyrido[4,3-b]indol-1-one
CID 105424073

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The IUPAC name of (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (CID 70891464) is (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.
What is the SMILES notation for (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The canonical SMILES for (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is NC(=O)/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21.
What is the InChIKey of (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The InChIKey is HPIMQPYXIYNPTG-FNORWQNLSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-8-1-2-10-9(6-8)12-7(5-11(16)19)3-4-17-14(20)13(12)18-10/h1-2,5-6,18H,3-4H2,(H2,16,19)(H,17,20)/b7-5+.
What are the key properties of (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide has a molecular weight of 273.27 g/mol, XLogP of 1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is sourced from PubChem (CID 70891464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).