7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-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

C29H18ClF4N7O3 — CID 167066641

IUPAC7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-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(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C29H18ClF4N7O3/c30-14-2-4-19(40-10-22(38-39-40)29(32,33)34)15(8-14)13-5-20-16-9-17(16)26(41(20)24(43)7-13)28-36-25(27(31)37-28)12-1-3-18-21(6-12)44-11-23(42)35-18/h1-8,10,16-17,26H,9,11H2,(H,35,42)(H,36,37)
InChIKeyZXHRNOMKDGPIJE-UHFFFAOYSA-N
MW623.95 g/mol
LogP5.33
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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167066641) has the molecular formula C29H18ClF4N7O3 and a molecular weight of 623.95 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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID167066641
Molecular FormulaC29H18ClF4N7O3
Molecular Weight623.95 g/mol
Exact Mass623.11
IUPAC Name7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-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(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C29H18ClF4N7O3/c30-14-2-4-19(40-10-22(38-39-40)29(32,33)34)15(8-14)13-5-20-16-9-17(16)26(41(20)24(43)7-13)28-36-25(27(31)37-28)12-1-3-18-21(6-12)44-11-23(42)35-18/h1-8,10,16-17,26H,9,11H2,(H,35,42)(H,36,37)
InChIKeyZXHRNOMKDGPIJE-UHFFFAOYSA-N
XLogP5.33
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.95
LogP ≤ 55.33
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]-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-(trifluoromethyl)triazol-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-(trifluoromethyl)triazol-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 167066641) is 7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-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-(trifluoromethyl)triazol-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-(trifluoromethyl)triazol-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(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZXHRNOMKDGPIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF4N7O3/c30-14-2-4-19(40-10-22(38-39-40)29(32,33)34)15(8-14)13-5-20-16-9-17(16)26(41(20)24(43)7-13)28-36-25(27(31)37-28)12-1-3-18-21(6-12)44-11-23(42)35-18/h1-8,10,16-17,26H,9,11H2,(H,35,42)(H,36,37).
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]-5-fluoro-1H-imidazol-4-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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 623.95 g/mol, XLogP of 5.33, 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]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).