tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate

C21H18FN3O4 — CID 129114751

IUPACtert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(n(-c3cncc(F)c3)c1=O)COc1cccnc1-2
InChIInChI=1S/C21H18FN3O4/c1-21(2,3)29-20(27)15-8-14-16(11-28-17-5-4-6-24-18(14)17)25(19(15)26)13-7-12(22)9-23-10-13/h4-10H,11H2,1-3H3
InChIKeyNPXJWHNDRJSQRQ-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate

tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate (PubChem CID 129114751) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate
PubChem CID129114751
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Nametert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(n(-c3cncc(F)c3)c1=O)COc1cccnc1-2
InChIInChI=1S/C21H18FN3O4/c1-21(2,3)29-20(27)15-8-14-16(11-28-17-5-4-6-24-18(14)17)25(19(15)26)13-7-12(22)9-23-10-13/h4-10H,11H2,1-3H3
InChIKeyNPXJWHNDRJSQRQ-UHFFFAOYSA-N
XLogP3.28
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate
CID 2800186
1-[2-(4-Benzylpiperazin-1-yl)ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 127039739
1-[2-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 127040080
1-Methyl-3-(pyridin-3-yloxymethyl)quinoxalin-2-one
CID 10515965
3-Methoxy-1-[4-(6-pyridin-3-yloxypyrazin-2-yl)piperidin-1-yl]propan-1-one
CID 95843757
1-[2-[4-[(5-Fluoro-6-methyl-2-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 44193785
7-Ethoxy-1-[2-[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 44194565
3-(3-Fluoro-4-methylphenyl)-8-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 54674098
tert-butyl N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyridin-8-ylmethyl)-N-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 57815177
tert-butyl (2,3-dihydro(1,4)dioxino(2,3-c)pyridin-7-ylmethyl)(1-(2-(7-fluoro-2-oxo-1,5-naphthyridin-1(2H)-yl)ethyl)piperidin-4-yl)carbamate
CID 57815262
tert-butyl (2,3-dihydro(1,4)dioxino(2,3-c)pyridin-7-ylmethyl)(1-(2-(7-fluoro-6-methyl-2-oxo-1,5-naphthyridin-1(2H)-yl)ethyl)piperidin-4-yl)carbamate
CID 57815334
tert-butyl (2,3-dihydro(1,4)dioxino(2,3-c)pyridin-7-ylmethyl)(1-(2-(7-fluoro-4-methyl-2-oxo-1,5-naphthyridin-1(2H)-yl)ethyl)piperidin-4-yl)carbamate
CID 57815399

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate?
The IUPAC name of tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate (CID 129114751) is tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate.
What is the SMILES notation for tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate?
The canonical SMILES for tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate is CC(C)(C)OC(=O)c1cc2c(n(-c3cncc(F)c3)c1=O)COc1cccnc1-2.
What is the InChIKey of tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate?
The InChIKey is NPXJWHNDRJSQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-21(2,3)29-20(27)15-8-14-16(11-28-17-5-4-6-24-18(14)17)25(19(15)26)13-7-12(22)9-23-10-13/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate?
tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate has a molecular weight of 395.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate is sourced from PubChem (CID 129114751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).