N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine

C20H21F2N3 — CID 123397028

IUPACN-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine
SMILESCN1C2=C(CC3=C1CCNC3)C/C(=N/C1C=CC(F)=C(F)C=C1)C=C2
InChIInChI=1S/C20H21F2N3/c1-25-19-7-4-16(24-15-2-5-17(21)18(22)6-3-15)11-13(19)10-14-12-23-9-8-20(14)25/h2-7,15,23H,8-12H2,1H3/b24-16+
InChIKeyIKLIFPNZRSSHGY-LFVJCYFKSA-N
MW341.41 g/mol
LogP3.87
Rot. Bonds1

About N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine

N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine (PubChem CID 123397028) has the molecular formula C20H21F2N3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine.

Molecular Properties

Compound NameN-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine
PubChem CID123397028
Molecular FormulaC20H21F2N3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine
SMILESCN1C2=C(CC3=C1CCNC3)C/C(=N/C1C=CC(F)=C(F)C=C1)C=C2
InChIInChI=1S/C20H21F2N3/c1-25-19-7-4-16(24-15-2-5-17(21)18(22)6-3-15)11-13(19)10-14-12-23-9-8-20(14)25/h2-7,15,23H,8-12H2,1H3/b24-16+
InChIKeyIKLIFPNZRSSHGY-LFVJCYFKSA-N
XLogP3.87
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-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 N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine?
The IUPAC name of N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine (CID 123397028) is N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine.
What is the SMILES notation for N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine?
The canonical SMILES for N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine is CN1C2=C(CC3=C1CCNC3)C/C(=N/C1C=CC(F)=C(F)C=C1)C=C2.
What is the InChIKey of N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine?
The InChIKey is IKLIFPNZRSSHGY-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H21F2N3/c1-25-19-7-4-16(24-15-2-5-17(21)18(22)6-3-15)11-13(19)10-14-12-23-9-8-20(14)25/h2-7,15,23H,8-12H2,1H3/b24-16+.
What are the key properties of N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine?
N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine has a molecular weight of 341.41 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-difluorocyclohepta-2,4,6-trien-1-yl)-5-methyl-1,2,3,4,9,10-hexahydrobenzo[b][1,6]naphthyridin-8-imine is sourced from PubChem (CID 123397028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).