9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one

C28H16Cl2F2N8O2 — CID 167067029

IUPAC9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
SMILESO=C1CCc2c(ccc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)c2F)N1
InChIInChI=1S/C28H16Cl2F2N8O2/c29-11-1-5-19(39-10-20(30)37-38-39)16(7-11)18-9-22(42)40-25(14-8-15(14)28(40)34-18)27-35-24(26(32)36-27)13-2-4-17-12(23(13)31)3-6-21(41)33-17/h1-2,4-5,7-10,15,25H,3,6H2,(H,33,41)(H,35,36)
InChIKeyAPPCUCUJJDTVRN-UHFFFAOYSA-N
MW605.39 g/mol
LogP4.98
Rot. Bonds4

About 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one (PubChem CID 167067029) has the molecular formula C28H16Cl2F2N8O2 and a molecular weight of 605.39 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
PubChem CID167067029
Molecular FormulaC28H16Cl2F2N8O2
Molecular Weight605.39 g/mol
Exact Mass604.07
IUPAC Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
SMILESO=C1CCc2c(ccc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)c2F)N1
InChIInChI=1S/C28H16Cl2F2N8O2/c29-11-1-5-19(39-10-20(30)37-38-39)16(7-11)18-9-22(42)40-25(14-8-15(14)28(40)34-18)27-35-24(26(32)36-27)13-2-4-17-12(23(13)31)3-6-21(41)33-17/h1-2,4-5,7-10,15,25H,3,6H2,(H,33,41)(H,35,36)
InChIKeyAPPCUCUJJDTVRN-UHFFFAOYSA-N
XLogP4.98
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.39
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one 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 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one (CID 167067029) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one.
What is the SMILES notation for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The canonical SMILES for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one is O=C1CCc2c(ccc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)c2F)N1.
What is the InChIKey of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The InChIKey is APPCUCUJJDTVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2F2N8O2/c29-11-1-5-19(39-10-20(30)37-38-39)16(7-11)18-9-22(42)40-25(14-8-15(14)28(40)34-18)27-35-24(26(32)36-27)13-2-4-17-12(23(13)31)3-6-21(41)33-17/h1-2,4-5,7-10,15,25H,3,6H2,(H,33,41)(H,35,36).
What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one has a molecular weight of 605.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one is sourced from PubChem (CID 167067029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).