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

C28H18ClF3N8O3 — CID 167066763

IUPAC7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C28H18ClF3N8O3/c29-13-2-4-20(39-10-22(37-38-39)28(30,31)32)16(6-13)18-8-24(42)40-25(14-7-15(14)27(40)36-18)26-33-9-19(35-26)12-1-3-17-21(5-12)43-11-23(41)34-17/h1-6,8-10,14-15,25H,7,11H2,(H,33,35)(H,34,41)
InChIKeyZKDYVKFYLUNWOK-UHFFFAOYSA-N
MW606.95 g/mol
LogP4.59
Rot. Bonds4

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

7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167066763) has the molecular formula C28H18ClF3N8O3 and a molecular weight of 606.95 g/mol. Its IUPAC name is 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID167066763
Molecular FormulaC28H18ClF3N8O3
Molecular Weight606.95 g/mol
Exact Mass606.11
IUPAC Name7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C28H18ClF3N8O3/c29-13-2-4-20(39-10-22(37-38-39)28(30,31)32)16(6-13)18-8-24(42)40-25(14-7-15(14)27(40)36-18)26-33-9-19(35-26)12-1-3-17-21(5-12)43-11-23(41)34-17/h1-6,8-10,14-15,25H,7,11H2,(H,33,35)(H,34,41)
InChIKeyZKDYVKFYLUNWOK-UHFFFAOYSA-N
XLogP4.59
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.95
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 167066763) is 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.
What is the InChIKey of 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZKDYVKFYLUNWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N8O3/c29-13-2-4-20(39-10-22(37-38-39)28(30,31)32)16(6-13)18-8-24(42)40-25(14-7-15(14)27(40)36-18)26-33-9-19(35-26)12-1-3-17-21(5-12)43-11-23(41)34-17/h1-6,8-10,14-15,25H,7,11H2,(H,33,35)(H,34,41).
What are the key properties of 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 606.95 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).