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

C22H14N3O5- — CID 7045812

IUPAC4-[(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
SMILESCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C22H15N3O5/c1-25-19-16(20(27)24-22(25)30)14(10-6-8-11(9-7-10)21(28)29)15-17(23-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,23H,1H3,(H,28,29)(H,24,27,30)/p-1/t14-/m1/s1
InChIKeyXLKNPAGEJYZBDW-CQSZACIVSA-M
MW400.37 g/mol
LogP0.60
Rot. Bonds2

About 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

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 7045812) has the molecular formula C22H14N3O5- and a molecular weight of 400.37 g/mol. Its IUPAC name is 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 Name4-[(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 CID7045812
Molecular FormulaC22H14N3O5-
Molecular Weight400.37 g/mol
Exact Mass400.09
IUPAC Name4-[(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
SMILESCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C22H15N3O5/c1-25-19-16(20(27)24-22(25)30)14(10-6-8-11(9-7-10)21(28)29)15-17(23-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,23H,1H3,(H,28,29)(H,24,27,30)/p-1/t14-/m1/s1
InChIKeyXLKNPAGEJYZBDW-CQSZACIVSA-M
XLogP0.60
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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

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
(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
[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
(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
(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
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
2-(3-hydroxy-4-methoxyphenyl)-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 3467918
(2R)-5,7-dimethyl-2-(4-phenylmethoxyphenyl)-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 1286461

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 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 XLKNPAGEJYZBDW-CQSZACIVSA-M. The full InChI is InChI=1S/C22H15N3O5/c1-25-19-16(20(27)24-22(25)30)14(10-6-8-11(9-7-10)21(28)29)15-17(23-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,23H,1H3,(H,28,29)(H,24,27,30)/p-1/t14-/m1/s1.
What are the key properties of 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?
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 400.37 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 7045812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).