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

C28H18Cl3FN8O2 — CID 167066961

IUPAC9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2c(ccc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)c2Cl)N1
InChIInChI=1S/C28H18Cl3FN8O2/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/h1-2,4-5,7,9-10,14-15,25H,3,6,8H2,(H,33,41)(H,35,36)
InChIKeyLOESULJWTQFMRC-UHFFFAOYSA-N
MW623.86 g/mol
LogP5.57
Rot. Bonds4

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

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167066961) has the molecular formula C28H18Cl3FN8O2 and a molecular weight of 623.86 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167066961
Molecular FormulaC28H18Cl3FN8O2
Molecular Weight623.86 g/mol
Exact Mass622.06
IUPAC Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2c(ccc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)c2Cl)N1
InChIInChI=1S/C28H18Cl3FN8O2/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/h1-2,4-5,7,9-10,14-15,25H,3,6,8H2,(H,33,41)(H,35,36)
InChIKeyLOESULJWTQFMRC-UHFFFAOYSA-N
XLogP5.57
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 66939035
US20230295157, Example 311
CID 162684134
US20230295157, Example 81
CID 162684153
US20230295157, Example 370
CID 162684253
US20230295157, Example 267
CID 162684262
US20230295157, Example 329
CID 162684440
US20230295157, Example 330
CID 162684500
N-(2-(2-((3S,8aR)-7-(3-Chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-3-yl)-1H-imidazol-4-yl)phenyl)cyclopropanecarboxamide
CID 162684549
US20230295157, Example 372
CID 162684705
US20230295157, Example 354
CID 168866447
US20230295157, Example 380
CID 169058450
US20230295157, Example 296
CID 169058454

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167066961) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is O=C1CCc2c(ccc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)c2Cl)N1.
What is the InChIKey of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is LOESULJWTQFMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl3FN8O2/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/h1-2,4-5,7,9-10,14-15,25H,3,6,8H2,(H,33,41)(H,35,36).
What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 623.86 g/mol, XLogP of 5.57, 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-[4-(5-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-fluoro-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167066961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).