tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate

C25H35FN2O5 — CID 156747257

IUPACtert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN2C(=O)COc3cccc(F)c3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C25H35FN2O5/c1-25(2,3)33-24(30)27-19-7-5-13-28-20(19)14-31-17-11-9-16(10-12-17)23-18(26)6-4-8-21(23)32-15-22(28)29/h4,6,8,16-17,19-20H,5,7,9-15H2,1-3H3,(H,27,30)/t16?,17?,19-,20-/m0/s1
InChIKeyCDRRWAOJGFMDEY-WXDAQCLHSA-N
MW462.56 g/mol
LogP4.15
Rot. Bonds1

About tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate

tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate (PubChem CID 156747257) has the molecular formula C25H35FN2O5 and a molecular weight of 462.56 g/mol. Its IUPAC name is tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate
PubChem CID156747257
Molecular FormulaC25H35FN2O5
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Nametert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN2C(=O)COc3cccc(F)c3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C25H35FN2O5/c1-25(2,3)33-24(30)27-19-7-5-13-28-20(19)14-31-17-11-9-16(10-12-17)23-18(26)6-4-8-21(23)32-15-22(28)29/h4,6,8,16-17,19-20H,5,7,9-15H2,1-3H3,(H,27,30)/t16?,17?,19-,20-/m0/s1
InChIKeyCDRRWAOJGFMDEY-WXDAQCLHSA-N
XLogP4.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate?
The IUPAC name of tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate (CID 156747257) is tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate?
The canonical SMILES for tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN2C(=O)COc3cccc(F)c3C3CCC(CC3)OC[C@@H]12.
What is the InChIKey of tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate?
The InChIKey is CDRRWAOJGFMDEY-WXDAQCLHSA-N. The full InChI is InChI=1S/C25H35FN2O5/c1-25(2,3)33-24(30)27-19-7-5-13-28-20(19)14-31-17-11-9-16(10-12-17)23-18(26)6-4-8-21(23)32-15-22(28)29/h4,6,8,16-17,19-20H,5,7,9-15H2,1-3H3,(H,27,30)/t16?,17?,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate?
tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate has a molecular weight of 462.56 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(15S,16R)-3-fluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]carbamate is sourced from PubChem (CID 156747257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).