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

C29H19ClF3N7O3 — CID 167066793

IUPAC7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C29H19ClF3N7O3/c30-15-2-4-21(39-11-24(37-38-39)29(31,32)33)16(8-15)14-5-22-17-9-18(17)27(40(22)26(42)7-14)28-34-10-20(36-28)13-1-3-19-23(6-13)43-12-25(41)35-19/h1-8,10-11,17-18,27H,9,12H2,(H,34,36)(H,35,41)
InChIKeyVEIXHDAFIIAZPW-UHFFFAOYSA-N
MW605.96 g/mol
LogP5.20
Rot. Bonds4

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

7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167066793) has the molecular formula C29H19ClF3N7O3 and a molecular weight of 605.96 g/mol. Its IUPAC name is 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID167066793
Molecular FormulaC29H19ClF3N7O3
Molecular Weight605.96 g/mol
Exact Mass605.12
IUPAC Name7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C29H19ClF3N7O3/c30-15-2-4-21(39-11-24(37-38-39)29(31,32)33)16(8-15)14-5-22-17-9-18(17)27(40(22)26(42)7-14)28-34-10-20(36-28)13-1-3-19-23(6-13)43-12-25(41)35-19/h1-8,10-11,17-18,27H,9,12H2,(H,34,36)(H,35,41)
InChIKeyVEIXHDAFIIAZPW-UHFFFAOYSA-N
XLogP5.20
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-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-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 167066793) is 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.
What is the InChIKey of 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VEIXHDAFIIAZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N7O3/c30-15-2-4-21(39-11-24(37-38-39)29(31,32)33)16(8-15)14-5-22-17-9-18(17)27(40(22)26(42)7-14)28-34-10-20(36-28)13-1-3-19-23(6-13)43-12-25(41)35-19/h1-8,10-11,17-18,27H,9,12H2,(H,34,36)(H,35,41).
What are the key properties of 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one?
7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 605.96 g/mol, XLogP of 5.20, 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-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).