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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one

C28H17ClF4N8O3 — CID 167066764

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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C28H17ClF4N8O3/c29-12-2-4-18(40-9-20(38-39-40)28(31,32)33)15(6-12)17-8-22(43)41-24(13-7-14(13)27(41)35-17)26-36-23(25(30)37-26)11-1-3-16-19(5-11)44-10-21(42)34-16/h1-6,8-9,13-14,24H,7,10H2,(H,34,42)(H,36,37)
InChIKeyZGMITVDIXFHMNC-UHFFFAOYSA-N
MW624.94 g/mol
LogP4.73
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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167066764) has the molecular formula C28H17ClF4N8O3 and a molecular weight of 624.94 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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID167066764
Molecular FormulaC28H17ClF4N8O3
Molecular Weight624.94 g/mol
Exact Mass624.10
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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C28H17ClF4N8O3/c29-12-2-4-18(40-9-20(38-39-40)28(31,32)33)15(6-12)17-8-22(43)41-24(13-7-14(13)27(41)35-17)26-36-23(25(30)37-26)11-1-3-16-19(5-11)44-10-21(42)34-16/h1-6,8-9,13-14,24H,7,10H2,(H,34,42)(H,36,37)
InChIKeyZGMITVDIXFHMNC-UHFFFAOYSA-N
XLogP4.73
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.94
LogP ≤ 54.73
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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 167066764) 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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZGMITVDIXFHMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF4N8O3/c29-12-2-4-18(40-9-20(38-39-40)28(31,32)33)15(6-12)17-8-22(43)41-24(13-7-14(13)27(41)35-17)26-36-23(25(30)37-26)11-1-3-16-19(5-11)44-10-21(42)34-16/h1-6,8-9,13-14,24H,7,10H2,(H,34,42)(H,36,37).
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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 624.94 g/mol, XLogP of 4.73, 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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).