tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

C30H42FN3O6 — CID 71152893

IUPACtert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CCc3c(F)cnc4ccc(OCCCOC5CCCCO5)nc34)(CC1)OC2
InChIInChI=1S/C30H42FN3O6/c1-28(2,3)40-27(35)34-29-12-14-30(15-13-29,39-20-29)11-10-21-22(31)19-32-23-8-9-24(33-26(21)23)36-17-6-18-38-25-7-4-5-16-37-25/h8-9,19,25H,4-7,10-18,20H2,1-3H3,(H,34,35)
InChIKeyFZGSTZOIKRNHSP-UHFFFAOYSA-N
MW559.68 g/mol
LogP5.62
Rot. Bonds10

About tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (PubChem CID 71152893) has the molecular formula C30H42FN3O6 and a molecular weight of 559.68 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
PubChem CID71152893
Molecular FormulaC30H42FN3O6
Molecular Weight559.68 g/mol
Exact Mass559.31
IUPAC Nametert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CCc3c(F)cnc4ccc(OCCCOC5CCCCO5)nc34)(CC1)OC2
InChIInChI=1S/C30H42FN3O6/c1-28(2,3)40-27(35)34-29-12-14-30(15-13-29,39-20-29)11-10-21-22(31)19-32-23-8-9-24(33-26(21)23)36-17-6-18-38-25-7-4-5-16-37-25/h8-9,19,25H,4-7,10-18,20H2,1-3H3,(H,34,35)
InChIKeyFZGSTZOIKRNHSP-UHFFFAOYSA-N
XLogP5.62
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (CID 71152893) is tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is CC(C)(C)OC(=O)NC12CCC(CCc3c(F)cnc4ccc(OCCCOC5CCCCO5)nc34)(CC1)OC2.
What is the InChIKey of tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The InChIKey is FZGSTZOIKRNHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O6/c1-28(2,3)40-27(35)34-29-12-14-30(15-13-29,39-20-29)11-10-21-22(31)19-32-23-8-9-24(33-26(21)23)36-17-6-18-38-25-7-4-5-16-37-25/h8-9,19,25H,4-7,10-18,20H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate has a molecular weight of 559.68 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is sourced from PubChem (CID 71152893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).