ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

C19H20FN5O4 — CID 156662773

IUPACethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N([C@@H](C)c1cc(F)c[nH]c1=O)[C@H](C)CO3
InChIInChI=1S/C19H20FN5O4/c1-4-28-19(27)14-7-22-24-8-15-17(23-16(14)24)25(10(2)9-29-15)11(3)13-5-12(20)6-21-18(13)26/h5-8,10-11H,4,9H2,1-3H3,(H,21,26)/t10-,11+/m1/s1
InChIKeyZWCVNODKUOWZTI-MNOVXSKESA-N
MW401.40 g/mol
LogP2.08
Rot. Bonds4

About ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (PubChem CID 156662773) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
PubChem CID156662773
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Nameethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N([C@@H](C)c1cc(F)c[nH]c1=O)[C@H](C)CO3
InChIInChI=1S/C19H20FN5O4/c1-4-28-19(27)14-7-22-24-8-15-17(23-16(14)24)25(10(2)9-29-15)11(3)13-5-12(20)6-21-18(13)26/h5-8,10-11H,4,9H2,1-3H3,(H,21,26)/t10-,11+/m1/s1
InChIKeyZWCVNODKUOWZTI-MNOVXSKESA-N
XLogP2.08
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate with MolForge

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Related Compounds

ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
CID 155425476
ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 146531002
ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
CID 156662759
ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155724477
ethyl 1',1'-difluorospiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,3'-cyclobutane]-4-carboxylate
CID 161064173
ethyl 6-fluoro-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155399805
ethyl 6-[(2R)-2-aminopropoxy]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155425580
ethyl spiro[10-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-12,1'-cyclopentane]-4-carboxylate
CID 158815393
ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 164829826
ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45073325
ethyl 5-[[(1R)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 151641092
ethyl 6-(aminomethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 112706669

Frequently Asked Questions

What is the IUPAC name of ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The IUPAC name of ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (CID 156662773) is ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is CCOC(=O)c1cnn2cc3c(nc12)N([C@@H](C)c1cc(F)c[nH]c1=O)[C@H](C)CO3.
What is the InChIKey of ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The InChIKey is ZWCVNODKUOWZTI-MNOVXSKESA-N. The full InChI is InChI=1S/C19H20FN5O4/c1-4-28-19(27)14-7-22-24-8-15-17(23-16(14)24)25(10(2)9-29-15)11(3)13-5-12(20)6-21-18(13)26/h5-8,10-11H,4,9H2,1-3H3,(H,21,26)/t10-,11+/m1/s1.
What are the key properties of ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate has a molecular weight of 401.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 156662773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).