9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C29H20ClF3N8O2 — CID 167596424

About 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167596424) has the molecular formula C29H20ClF3N8O2 and a molecular weight of 604.98 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

• Compound Name: 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167596424
• Molecular Formula: C29H20ClF3N8O2
• Molecular Weight: 604.98 g/mol
• Exact Mass: 604.13
• IUPAC Name: 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: C=C1COc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
• InChI: InChI=1S/C29H20ClF3N8O2/c1-13-12-43-23-6-14(2-4-19(23)35-13)27-34-10-21(36-27)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33/h2-7,9-11,16-17,26,35H,1,8,12H2,(H,34,36)
• InChIKey: GPXZIMDIDUPYSO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167596424) is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1COc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.

What is the InChIKey of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The InChIKey is GPXZIMDIDUPYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N8O2/c1-13-12-43-23-6-14(2-4-19(23)35-13)27-34-10-21(36-27)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33/h2-7,9-11,16-17,26,35H,1,8,12H2,(H,34,36).

What are the key properties of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 604.98 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167596424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).