1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H21ClN2O6 — CID 66656226

IUPAC1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)Oc1nc2ccccc2o1
InChIInChI=1S/C26H21ClN2O6/c1-32-23(30)15-33-21-11-10-17(27)14-19(21)24-18-7-3-2-6-16(18)12-13-29(24)26(31)35-25-28-20-8-4-5-9-22(20)34-25/h2-11,14,24H,12-13,15H2,1H3/t24-/m0/s1
InChIKeyAGYHJXXCMSDTTI-DEOSSOPVSA-N
MW492.92 g/mol
LogP5.18
Rot. Bonds5

About 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66656226) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66656226
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Name1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)Oc1nc2ccccc2o1
InChIInChI=1S/C26H21ClN2O6/c1-32-23(30)15-33-21-11-10-17(27)14-19(21)24-18-7-3-2-6-16(18)12-13-29(24)26(31)35-25-28-20-8-4-5-9-22(20)34-25/h2-11,14,24H,12-13,15H2,1H3/t24-/m0/s1
InChIKeyAGYHJXXCMSDTTI-DEOSSOPVSA-N
XLogP5.18
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66656226) is 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)Oc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AGYHJXXCMSDTTI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-32-23(30)15-33-21-11-10-17(27)14-19(21)24-18-7-3-2-6-16(18)12-13-29(24)26(31)35-25-28-20-8-4-5-9-22(20)34-25/h2-11,14,24H,12-13,15H2,1H3/t24-/m0/s1.
What are the key properties of 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 492.92 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66656226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).