N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide

C18H16Cl2F2N4O — CID 166098801

IUPACN'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide
SMILESCON/C(=N\c1cc(Cl)c(Cl)cc1F)N1C2CCC1c1ccnc(F)c1C2
InChIInChI=1S/C18H16Cl2F2N4O/c1-27-25-18(24-15-8-13(20)12(19)7-14(15)21)26-9-2-3-16(26)10-4-5-23-17(22)11(10)6-9/h4-5,7-9,16H,2-3,6H2,1H3,(H,24,25)
InChIKeyZPUJFGBWDRRHOA-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.57
Rot. Bonds2

About N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide

N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide (PubChem CID 166098801) has the molecular formula C18H16Cl2F2N4O and a molecular weight of 413.26 g/mol. Its IUPAC name is N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide.

Molecular Properties

Compound NameN'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide
PubChem CID166098801
Molecular FormulaC18H16Cl2F2N4O
Molecular Weight413.26 g/mol
Exact Mass412.07
IUPAC NameN'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide
SMILESCON/C(=N\c1cc(Cl)c(Cl)cc1F)N1C2CCC1c1ccnc(F)c1C2
InChIInChI=1S/C18H16Cl2F2N4O/c1-27-25-18(24-15-8-13(20)12(19)7-14(15)21)26-9-2-3-16(26)10-4-5-23-17(22)11(10)6-9/h4-5,7-9,16H,2-3,6H2,1H3,(H,24,25)
InChIKeyZPUJFGBWDRRHOA-UHFFFAOYSA-N
XLogP4.57
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
The IUPAC name of N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide (CID 166098801) is N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide.
What is the SMILES notation for N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
The canonical SMILES for N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide is CON/C(=N\c1cc(Cl)c(Cl)cc1F)N1C2CCC1c1ccnc(F)c1C2.
What is the InChIKey of N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
The InChIKey is ZPUJFGBWDRRHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F2N4O/c1-27-25-18(24-15-8-13(20)12(19)7-14(15)21)26-9-2-3-16(26)10-4-5-23-17(22)11(10)6-9/h4-5,7-9,16H,2-3,6H2,1H3,(H,24,25).
What are the key properties of N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide has a molecular weight of 413.26 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide is sourced from PubChem (CID 166098801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).