[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

C27H18ClF3N6O5 — CID 167067039

IUPAC[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESNc1noc2cc(C(=O)COC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)cc(=O)n43)ccc12
InChIInChI=1S/C27H18ClF3N6O5/c28-15-2-5-19(36-11-23(33-35-36)27(29,30)31)18(10-15)14-7-16-3-6-20(37(16)24(39)9-14)26(40)41-12-21(38)13-1-4-17-22(8-13)42-34-25(17)32/h1-2,4-5,7-11,20H,3,6,12H2,(H2,32,34)/t20-/m0/s1
InChIKeyAZZYLPHJIYJIAM-FQEVSTJZSA-N
MW598.93 g/mol
LogP4.41
Rot. Bonds6

About [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (PubChem CID 167067039) has the molecular formula C27H18ClF3N6O5 and a molecular weight of 598.93 g/mol. Its IUPAC name is [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
PubChem CID167067039
Molecular FormulaC27H18ClF3N6O5
Molecular Weight598.93 g/mol
Exact Mass598.10
IUPAC Name[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESNc1noc2cc(C(=O)COC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)cc(=O)n43)ccc12
InChIInChI=1S/C27H18ClF3N6O5/c28-15-2-5-19(36-11-23(33-35-36)27(29,30)31)18(10-15)14-7-16-3-6-20(37(16)24(39)9-14)26(40)41-12-21(38)13-1-4-17-22(8-13)42-34-25(17)32/h1-2,4-5,7-11,20H,3,6,12H2,(H2,32,34)/t20-/m0/s1
InChIKeyAZZYLPHJIYJIAM-FQEVSTJZSA-N
XLogP4.41
TPSA148.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The IUPAC name of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (CID 167067039) is [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The canonical SMILES for [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is Nc1noc2cc(C(=O)COC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)cc(=O)n43)ccc12.
What is the InChIKey of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The InChIKey is AZZYLPHJIYJIAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H18ClF3N6O5/c28-15-2-5-19(36-11-23(33-35-36)27(29,30)31)18(10-15)14-7-16-3-6-20(37(16)24(39)9-14)26(40)41-12-21(38)13-1-4-17-22(8-13)42-34-25(17)32/h1-2,4-5,7-11,20H,3,6,12H2,(H2,32,34)/t20-/m0/s1.
What are the key properties of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate has a molecular weight of 598.93 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 167067039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).