7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

C17H13FN4OS — CID 135414404

IUPAC7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncc(F)cc2C(c2ccco2)=NC1c1cccs1
InChIInChI=1S/C17H13FN4OS/c1-19-17-15(13-5-3-7-24-13)21-14(12-4-2-6-23-12)11-8-10(18)9-20-16(11)22-17/h2-9,15H,1H3,(H,19,20,22)
InChIKeyAGGVEVBWXVFIHF-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.91
Rot. Bonds2

About 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135414404) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound Name7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135414404
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncc(F)cc2C(c2ccco2)=NC1c1cccs1
InChIInChI=1S/C17H13FN4OS/c1-19-17-15(13-5-3-7-24-13)21-14(12-4-2-6-23-12)11-8-10(18)9-20-16(11)22-17/h2-9,15H,1H3,(H,19,20,22)
InChIKeyAGGVEVBWXVFIHF-UHFFFAOYSA-N
XLogP3.91
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135414404) is 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2ncc(F)cc2C(c2ccco2)=NC1c1cccs1.
What is the InChIKey of 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is AGGVEVBWXVFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-19-17-15(13-5-3-7-24-13)21-14(12-4-2-6-23-12)11-8-10(18)9-20-16(11)22-17/h2-9,15H,1H3,(H,19,20,22).
What are the key properties of 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 340.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(furan-2-yl)-N-methyl-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135414404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).