ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

C18H19N3O3 — CID 54457585

IUPACethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C)ccc1-2
InChIInChI=1S/C18H19N3O3/c1-3-24-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
InChIKeyWZHPFMNLXJBHGK-AWEZNQCLSA-N
MW325.37 g/mol
LogP2.65
Rot. Bonds2

About ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (PubChem CID 54457585) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
PubChem CID54457585
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C)ccc1-2
InChIInChI=1S/C18H19N3O3/c1-3-24-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
InChIKeyWZHPFMNLXJBHGK-AWEZNQCLSA-N
XLogP2.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 160700294
ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 177430555
1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 73425591
3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 71041653
cyclohexyl (7S)-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 22828756
(2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 54097741
(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide
CID 86753953
(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
CID 70548145
ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200545

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The IUPAC name of ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (CID 54457585) is ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.
What is the SMILES notation for ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The canonical SMILES for ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C)ccc1-2.
What is the InChIKey of ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The InChIKey is WZHPFMNLXJBHGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-24-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 54457585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).