9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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

C28H17Cl2FN8O2 — CID 167067021

IUPAC9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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=C1CCc2cc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C28H17Cl2FN8O2/c29-14-3-5-20(38-11-21(30)36-37-38)17(8-14)19-10-23(41)39-25(15-9-16(15)28(39)33-19)27-34-24(26(31)35-27)13-1-4-18-12(7-13)2-6-22(40)32-18/h1,3-5,7-11,16,25H,2,6H2,(H,32,40)(H,34,35)
InChIKeyLSCMKFKXUKCJEJ-UHFFFAOYSA-N
MW587.40 g/mol
LogP4.84
Rot. Bonds4

About 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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-(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 167067021) has the molecular formula C28H17Cl2FN8O2 and a molecular weight of 587.40 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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-(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 CID167067021
Molecular FormulaC28H17Cl2FN8O2
Molecular Weight587.40 g/mol
Exact Mass586.08
IUPAC Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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=C1CCc2cc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C28H17Cl2FN8O2/c29-14-3-5-20(38-11-21(30)36-37-38)17(8-14)19-10-23(41)39-25(15-9-16(15)28(39)33-19)27-34-24(26(31)35-27)13-1-4-18-12(7-13)2-6-22(40)32-18/h1,3-5,7-11,16,25H,2,6H2,(H,32,40)(H,34,35)
InChIKeyLSCMKFKXUKCJEJ-UHFFFAOYSA-N
XLogP4.84
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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-(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 167067021) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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-(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-(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=C1CCc2cc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc2N1.
What is the InChIKey of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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 LSCMKFKXUKCJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2FN8O2/c29-14-3-5-20(38-11-21(30)36-37-38)17(8-14)19-10-23(41)39-25(15-9-16(15)28(39)33-19)27-34-24(26(31)35-27)13-1-4-18-12(7-13)2-6-22(40)32-18/h1,3-5,7-11,16,25H,2,6H2,(H,32,40)(H,34,35).
What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(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-(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 587.40 g/mol, XLogP of 4.84, 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-(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 167067021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).