(1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide

C17H15Cl2FN4O — CID 171761683

IUPAC(1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide
SMILESON/C(=N\c1ccc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C17H15Cl2FN4O/c18-13-3-1-9(7-14(13)19)22-17(23-25)24-10-2-4-15(24)11-5-6-21-16(20)12(11)8-10/h1,3,5-7,10,15,25H,2,4,8H2,(H,22,23)/t10-,15+/m0/s1
InChIKeyCYIHHJQVMXYIEB-ZUZCIYMTSA-N
MW381.24 g/mol
LogP4.26
Rot. Bonds1

About (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide

(1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide (PubChem CID 171761683) has the molecular formula C17H15Cl2FN4O and a molecular weight of 381.24 g/mol. Its IUPAC name is (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide.

Molecular Properties

Compound Name(1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide
PubChem CID171761683
Molecular FormulaC17H15Cl2FN4O
Molecular Weight381.24 g/mol
Exact Mass380.06
IUPAC Name(1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide
SMILESON/C(=N\c1ccc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C17H15Cl2FN4O/c18-13-3-1-9(7-14(13)19)22-17(23-25)24-10-2-4-15(24)11-5-6-21-16(20)12(11)8-10/h1,3,5-7,10,15,25H,2,4,8H2,(H,22,23)/t10-,15+/m0/s1
InChIKeyCYIHHJQVMXYIEB-ZUZCIYMTSA-N
XLogP4.26
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
The IUPAC name of (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide (CID 171761683) is (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide.
What is the SMILES notation for (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
The canonical SMILES for (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide is ON/C(=N\c1ccc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2.
What is the InChIKey of (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
The InChIKey is CYIHHJQVMXYIEB-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O/c18-13-3-1-9(7-14(13)19)22-17(23-25)24-10-2-4-15(24)11-5-6-21-16(20)12(11)8-10/h1,3,5-7,10,15,25H,2,4,8H2,(H,22,23)/t10-,15+/m0/s1.
What are the key properties of (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide?
(1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide has a molecular weight of 381.24 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N'-(3,4-dichlorophenyl)-6-fluoro-N-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide is sourced from PubChem (CID 171761683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).