tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate

C22H28FN5O5 — CID 86662310

IUPACtert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2c(F)[nH]1
InChIInChI=1S/C22H28FN5O5/c1-22(2,3)33-21(31)26-14-7-5-6-8-16(29)25-15-11-12(24-20(30)32-4)9-10-13(15)17-18(23)28-19(14)27-17/h9-11,14H,5-8H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)/t14-/m0/s1
InChIKeyLBIRREZXAZGHRS-AWEZNQCLSA-N
MW461.49 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate

tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate (PubChem CID 86662310) has the molecular formula C22H28FN5O5 and a molecular weight of 461.49 g/mol. Its IUPAC name is tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
PubChem CID86662310
Molecular FormulaC22H28FN5O5
Molecular Weight461.49 g/mol
Exact Mass461.21
IUPAC Nametert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2c(F)[nH]1
InChIInChI=1S/C22H28FN5O5/c1-22(2,3)33-21(31)26-14-7-5-6-8-16(29)25-15-11-12(24-20(30)32-4)9-10-13(15)17-18(23)28-19(14)27-17/h9-11,14H,5-8H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)/t14-/m0/s1
InChIKeyLBIRREZXAZGHRS-AWEZNQCLSA-N
XLogP4.47
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate (CID 86662310) is tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2c(F)[nH]1.
What is the InChIKey of tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?
The InChIKey is LBIRREZXAZGHRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28FN5O5/c1-22(2,3)33-21(31)26-14-7-5-6-8-16(29)25-15-11-12(24-20(30)32-4)9-10-13(15)17-18(23)28-19(14)27-17/h9-11,14H,5-8H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?
tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate has a molecular weight of 461.49 g/mol, XLogP of 4.47, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(14S)-17-fluoro-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate is sourced from PubChem (CID 86662310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).