tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate

C26H27ClFN3O5 — CID 138720962

IUPACtert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate
SMILESCOc1c(Cl)c(-c2c(O)cccc2F)cc2ncc3c(c12)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3
InChIInChI=1S/C26H27ClFN3O5/c1-26(2,3)36-25(33)30-8-9-31-14(12-30)13-35-19-11-29-17-10-15(20-16(28)6-5-7-18(20)32)22(27)24(34-4)21(17)23(19)31/h5-7,10-11,14,32H,8-9,12-13H2,1-4H3/t14-/m1/s1
InChIKeyMEQIYSLGXLRSFW-CQSZACIVSA-N
MW515.97 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate

tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate (PubChem CID 138720962) has the molecular formula C26H27ClFN3O5 and a molecular weight of 515.97 g/mol. Its IUPAC name is tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate
PubChem CID138720962
Molecular FormulaC26H27ClFN3O5
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC Nametert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate
SMILESCOc1c(Cl)c(-c2c(O)cccc2F)cc2ncc3c(c12)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3
InChIInChI=1S/C26H27ClFN3O5/c1-26(2,3)36-25(33)30-8-9-31-14(12-30)13-35-19-11-29-17-10-15(20-16(28)6-5-7-18(20)32)22(27)24(34-4)21(17)23(19)31/h5-7,10-11,14,32H,8-9,12-13H2,1-4H3/t14-/m1/s1
InChIKeyMEQIYSLGXLRSFW-CQSZACIVSA-N
XLogP5.23
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate (CID 138720962) is tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate is COc1c(Cl)c(-c2c(O)cccc2F)cc2ncc3c(c12)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3.
What is the InChIKey of tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
The InChIKey is MEQIYSLGXLRSFW-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27ClFN3O5/c1-26(2,3)36-25(33)30-8-9-31-14(12-30)13-35-19-11-29-17-10-15(20-16(28)6-5-7-18(20)32)22(27)24(34-4)21(17)23(19)31/h5-7,10-11,14,32H,8-9,12-13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate has a molecular weight of 515.97 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-17-methoxy-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate is sourced from PubChem (CID 138720962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).