7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one

C28H18Cl2FN7O3 — CID 167066723

IUPAC7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C28H18Cl2FN7O3/c29-14-2-4-19(37-10-22(30)35-36-37)15(8-14)13-5-20-16-9-17(16)26(38(20)24(40)7-13)28-33-25(27(31)34-28)12-1-3-18-21(6-12)41-11-23(39)32-18/h1-8,10,16-17,26H,9,11H2,(H,32,39)(H,33,34)
InChIKeyTXKFBNDQVVZNGK-UHFFFAOYSA-N
MW590.40 g/mol
LogP4.97
Rot. Bonds4

About 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one

7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167066723) has the molecular formula C28H18Cl2FN7O3 and a molecular weight of 590.40 g/mol. Its IUPAC name is 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID167066723
Molecular FormulaC28H18Cl2FN7O3
Molecular Weight590.40 g/mol
Exact Mass589.08
IUPAC Name7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C28H18Cl2FN7O3/c29-14-2-4-19(37-10-22(30)35-36-37)15(8-14)13-5-20-16-9-17(16)26(38(20)24(40)7-13)28-33-25(27(31)34-28)12-1-3-18-21(6-12)41-11-23(39)32-18/h1-8,10,16-17,26H,9,11H2,(H,32,39)(H,33,34)
InChIKeyTXKFBNDQVVZNGK-UHFFFAOYSA-N
XLogP4.97
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-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-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 167066723) is 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc2N1.
What is the InChIKey of 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is TXKFBNDQVVZNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2FN7O3/c29-14-2-4-19(37-10-22(30)35-36-37)15(8-14)13-5-20-16-9-17(16)26(38(20)24(40)7-13)28-33-25(27(31)34-28)12-1-3-18-21(6-12)41-11-23(39)32-18/h1-8,10,16-17,26H,9,11H2,(H,32,39)(H,33,34).
What are the key properties of 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 590.40 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).