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

C28H17ClF4N8O2 — CID 167067141

IUPAC(1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(-c3nc(C4[C@@H]5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C28H17ClF4N8O2/c29-13-2-4-18(40-10-21(37-39-40)28(31,32)33)15(8-13)12-5-19-16-9-17(16)24(41(19)22(42)7-12)27-35-23(25(30)36-27)11-1-3-14-20(6-11)43-38-26(14)34/h1-8,10,16-17,24H,9H2,(H2,34,38)(H,35,36)/t16?,17-,24?/m1/s1
InChIKeyKLCLZWJVLAEYLV-VTPMOLMCSA-N
MW608.94 g/mol
LogP5.73
Rot. Bonds4

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

(1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167067141) has the molecular formula C28H17ClF4N8O2 and a molecular weight of 608.94 g/mol. Its IUPAC name is (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name(1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167067141
Molecular FormulaC28H17ClF4N8O2
Molecular Weight608.94 g/mol
Exact Mass608.11
IUPAC Name(1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(-c3nc(C4[C@@H]5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C28H17ClF4N8O2/c29-13-2-4-18(40-10-21(37-39-40)28(31,32)33)15(8-13)12-5-19-16-9-17(16)24(41(19)22(42)7-12)27-35-23(25(30)36-27)11-1-3-14-20(6-11)43-38-26(14)34/h1-8,10,16-17,24H,9H2,(H2,34,38)(H,35,36)/t16?,17-,24?/m1/s1
InChIKeyKLCLZWJVLAEYLV-VTPMOLMCSA-N
XLogP5.73
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167067141) is (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2cc(-c3nc(C4[C@@H]5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12.
What is the InChIKey of (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is KLCLZWJVLAEYLV-VTPMOLMCSA-N. The full InChI is InChI=1S/C28H17ClF4N8O2/c29-13-2-4-18(40-10-21(37-39-40)28(31,32)33)15(8-13)12-5-19-16-9-17(16)24(41(19)22(42)7-12)27-35-23(25(30)36-27)11-1-3-14-20(6-11)43-38-26(14)34/h1-8,10,16-17,24H,9H2,(H2,34,38)(H,35,36)/t16?,17-,24?/m1/s1.
What are the key properties of (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 608.94 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167067141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).