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

C30H21ClF3N7O2 — CID 167564591

IUPAC6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESC=C1COc2cc(-c3ncc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C30H21ClF3N7O2/c1-14-13-43-25-7-15(2-4-21(25)36-14)29-35-11-22(37-29)28-20-10-19(20)24-6-16(8-27(42)41(24)28)18-9-17(31)3-5-23(18)40-12-26(38-39-40)30(32,33)34/h2-9,11-12,19-20,28,36H,1,10,13H2,(H,35,37)
InChIKeyXJPDNYLWZXCNCD-UHFFFAOYSA-N
MW603.99 g/mol
LogP6.18
Rot. Bonds4

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

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167564591) has the molecular formula C30H21ClF3N7O2 and a molecular weight of 603.99 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167564591
Molecular FormulaC30H21ClF3N7O2
Molecular Weight603.99 g/mol
Exact Mass603.14
IUPAC Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESC=C1COc2cc(-c3ncc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C30H21ClF3N7O2/c1-14-13-43-25-7-15(2-4-21(25)36-14)29-35-11-22(37-29)28-20-10-19(20)24-6-16(8-27(42)41(24)28)18-9-17(31)3-5-23(18)40-12-26(38-39-40)30(32,33)34/h2-9,11-12,19-20,28,36H,1,10,13H2,(H,35,37)
InChIKeyXJPDNYLWZXCNCD-UHFFFAOYSA-N
XLogP6.18
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.99
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167596424
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066869
7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one
CID 167066535
9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167597120
9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-fluoro-2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167607340
2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167222376
7-[2-[6-[5-chloro-2-(tetrazol-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 167066791
(1aS,2S,7bR)-2-[4-(6-amino-2-fluoro-3-pyridinyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167665463
2-[5-chloro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167663355
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167574596
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167627408
(1aS,2S,7bR)-2-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167555796

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167564591) is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is C=C1COc2cc(-c3ncc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.
What is the InChIKey of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is XJPDNYLWZXCNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N7O2/c1-14-13-43-25-7-15(2-4-21(25)36-14)29-35-11-22(37-29)28-20-10-19(20)24-6-16(8-27(42)41(24)28)18-9-17(31)3-5-23(18)40-12-26(38-39-40)30(32,33)34/h2-9,11-12,19-20,28,36H,1,10,13H2,(H,35,37).
What are the key properties of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 603.99 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167564591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).