methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate

C23H17N3O5 — CID 1153050

IUPACmethyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H17N3O5/c1-26-20-17(21(28)25-23(26)30)15(11-7-9-12(10-8-11)22(29)31-2)16-18(24-20)13-5-3-4-6-14(13)19(16)27/h3-10,15,24H,1-2H3,(H,25,28,30)/t15-/m1/s1
InChIKeyQUNJVLSEWUVDNQ-OAHLLOKOSA-N
MW415.41 g/mol
LogP2.03
Rot. Bonds2

About methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate

methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate (PubChem CID 1153050) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate
PubChem CID1153050
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Namemethyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H17N3O5/c1-26-20-17(21(28)25-23(26)30)15(11-7-9-12(10-8-11)22(29)31-2)16-18(24-20)13-5-3-4-6-14(13)19(16)27/h3-10,15,24H,1-2H3,(H,25,28,30)/t15-/m1/s1
InChIKeyQUNJVLSEWUVDNQ-OAHLLOKOSA-N
XLogP2.03
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate with MolForge

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Related Compounds

4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate
CID 7045812
[4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate
CID 1317829
(2R)-7-methyl-2-(4-methylsulfanylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 7045815
(2S)-2-(3-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1167768
7-ethyl-2-phenyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3164999
(2R)-7-(2-methoxyethyl)-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27891420
2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3164953
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate
CID 4236751
(2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27891425
(2R)-2-(4-tert-butylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1153042
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3786112

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate (CID 1153050) is methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1.
What is the InChIKey of methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate?
The InChIKey is QUNJVLSEWUVDNQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-26-20-17(21(28)25-23(26)30)15(11-7-9-12(10-8-11)22(29)31-2)16-18(24-20)13-5-3-4-6-14(13)19(16)27/h3-10,15,24H,1-2H3,(H,25,28,30)/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate?
methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate has a molecular weight of 415.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate is sourced from PubChem (CID 1153050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).