(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C17H14Cl3N3O — CID 168862643

IUPAC(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1[C@@H]2CC[C@H]1c1ccnc(Cl)c1C2
InChIInChI=1S/C17H14Cl3N3O/c18-13-3-1-9(7-14(13)19)22-17(24)23-10-2-4-15(23)11-5-6-21-16(20)12(11)8-10/h1,3,5-7,10,15H,2,4,8H2,(H,22,24)/t10-,15+/m1/s1
InChIKeyZWFBYVPCHRFTII-BMIGLBTASA-N
MW382.68 g/mol
LogP5.34
Rot. Bonds1

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

(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862643) has the molecular formula C17H14Cl3N3O and a molecular weight of 382.68 g/mol. Its IUPAC name is (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862643
Molecular FormulaC17H14Cl3N3O
Molecular Weight382.68 g/mol
Exact Mass381.02
IUPAC Name(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1[C@@H]2CC[C@H]1c1ccnc(Cl)c1C2
InChIInChI=1S/C17H14Cl3N3O/c18-13-3-1-9(7-14(13)19)22-17(24)23-10-2-4-15(23)11-5-6-21-16(20)12(11)8-10/h1,3,5-7,10,15H,2,4,8H2,(H,22,24)/t10-,15+/m1/s1
InChIKeyZWFBYVPCHRFTII-BMIGLBTASA-N
XLogP5.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide with MolForge

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Related Compounds

N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862443
N-(3,4-dichlorophenyl)-6-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862600
N-(3,4-dichlorophenyl)-5-hydroxy-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862698
(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 175889160
5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862534
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450
(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862552
N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862795
3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862601
tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid
CID 175889194
N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862696
N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548637

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862643) is (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1[C@@H]2CC[C@H]1c1ccnc(Cl)c1C2.
What is the InChIKey of (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is ZWFBYVPCHRFTII-BMIGLBTASA-N. The full InChI is InChI=1S/C17H14Cl3N3O/c18-13-3-1-9(7-14(13)19)22-17(24)23-10-2-4-15(23)11-5-6-21-16(20)12(11)8-10/h1,3,5-7,10,15H,2,4,8H2,(H,22,24)/t10-,15+/m1/s1.
What are the key properties of (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 382.68 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).