methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate

C28H28FN3O5 — CID 70935295

IUPACmethyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate
SMILESCOC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C
InChIInChI=1S/C28H28FN3O5/c1-13-10-14-6-9-19-17(11-14)28(16-12-15(29)7-8-18(16)30-26(28)36-19)22-20(25(34)35-5)31-24(37-22)21(27(2,3)4)32-23(13)33/h6-9,11-13,21,26,30H,10H2,1-5H3,(H,32,33)/t13-,21+,26+,28-/m0/s1
InChIKeyYWNVXYUWOPQPTH-VXZTYMNJSA-N
MW505.55 g/mol
LogP4.47
Rot. Bonds1

About methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate

methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate (PubChem CID 70935295) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate
PubChem CID70935295
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Namemethyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate
SMILESCOC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C
InChIInChI=1S/C28H28FN3O5/c1-13-10-14-6-9-19-17(11-14)28(16-12-15(29)7-8-18(16)30-26(28)36-19)22-20(25(34)35-5)31-24(37-22)21(27(2,3)4)32-23(13)33/h6-9,11-13,21,26,30H,10H2,1-5H3,(H,32,33)/t13-,21+,26+,28-/m0/s1
InChIKeyYWNVXYUWOPQPTH-VXZTYMNJSA-N
XLogP4.47
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate?
The IUPAC name of methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate (CID 70935295) is methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate.
What is the SMILES notation for methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate?
The canonical SMILES for methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate is COC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C.
What is the InChIKey of methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate?
The InChIKey is YWNVXYUWOPQPTH-VXZTYMNJSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-13-10-14-6-9-19-17(11-14)28(16-12-15(29)7-8-18(16)30-26(28)36-19)22-20(25(34)35-5)31-24(37-22)21(27(2,3)4)32-23(13)33/h6-9,11-13,21,26,30H,10H2,1-5H3,(H,32,33)/t13-,21+,26+,28-/m0/s1.
What are the key properties of methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate?
methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylate is sourced from PubChem (CID 70935295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).