ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate

C18H20FN3O3 — CID 145303889

IUPACethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2
InChIInChI=1S/C18H20FN3O3/c1-2-25-18(24)13-5-3-4-6-16(23)21-14-9-11(19)7-8-12(14)15-10-20-17(13)22-15/h7-10,13H,2-6H2,1H3,(H,20,22)(H,21,23)
InChIKeyJWXUVYMFAWVYOB-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.38
Rot. Bonds2

About ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate

ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate (PubChem CID 145303889) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
PubChem CID145303889
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Nameethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2
InChIInChI=1S/C18H20FN3O3/c1-2-25-18(24)13-5-3-4-6-16(23)21-14-9-11(19)7-8-12(14)15-10-20-17(13)22-15/h7-10,13H,2-6H2,1H3,(H,20,22)(H,21,23)
InChIKeyJWXUVYMFAWVYOB-UHFFFAOYSA-N
XLogP3.38
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate with MolForge

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Related Compounds

ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
2-[(14S)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
CID 140602272
ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 129101937
ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate
CID 129101967
ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 157416552
ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 157416550
methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 139268801
4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine
CID 144902681
(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite
CID 129199784
ethyl 6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 11855333
methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 118153114
methyl N-[14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 129102003

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
The IUPAC name of ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate (CID 145303889) is ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
The canonical SMILES for ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate is CCOC(=O)C1CCCCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2.
What is the InChIKey of ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
The InChIKey is JWXUVYMFAWVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-2-25-18(24)13-5-3-4-6-16(23)21-14-9-11(19)7-8-12(14)15-10-20-17(13)22-15/h7-10,13H,2-6H2,1H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate is sourced from PubChem (CID 145303889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).