N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide

C12H15FN4 — CID 137100268

IUPACN-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide
SMILESC/C=N/C(=N\C)c1c[nH]c2c1CC=C(F)CN2
InChIInChI=1S/C12H15FN4/c1-3-15-11(14-2)10-7-17-12-9(10)5-4-8(13)6-16-12/h3-4,7,16-17H,5-6H2,1-2H3/b14-11-,15-3+
InChIKeyMRXHIMJHAMCZKE-BLFKNDHQSA-N
MW234.28 g/mol
LogP2.30
Rot. Bonds1

About N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide

N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide (PubChem CID 137100268) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide.

Molecular Properties

Compound NameN-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide
PubChem CID137100268
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide
SMILESC/C=N/C(=N\C)c1c[nH]c2c1CC=C(F)CN2
InChIInChI=1S/C12H15FN4/c1-3-15-11(14-2)10-7-17-12-9(10)5-4-8(13)6-16-12/h3-4,7,16-17H,5-6H2,1-2H3/b14-11-,15-3+
InChIKeyMRXHIMJHAMCZKE-BLFKNDHQSA-N
XLogP2.30
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide?
The IUPAC name of N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide (CID 137100268) is N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide.
What is the SMILES notation for N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide?
The canonical SMILES for N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide is C/C=N/C(=N\C)c1c[nH]c2c1CC=C(F)CN2.
What is the InChIKey of N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide?
The InChIKey is MRXHIMJHAMCZKE-BLFKNDHQSA-N. The full InChI is InChI=1S/C12H15FN4/c1-3-15-11(14-2)10-7-17-12-9(10)5-4-8(13)6-16-12/h3-4,7,16-17H,5-6H2,1-2H3/b14-11-,15-3+.
What are the key properties of N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide?
N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide has a molecular weight of 234.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylidene-6-fluoro-N'-methyl-1,4,7,8-tetrahydropyrrolo[2,3-b]azepine-3-carboximidamide is sourced from PubChem (CID 137100268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).