(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid

C20H25N3O6 — CID 133068138

IUPAC(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N2CCC[C@@H]2C(=O)N1
InChIInChI=1S/C20H25N3O6/c1-12-11-29-16-7-3-2-5-13(16)18(25)22-14(20(27)28)8-9-17(24)23-10-4-6-15(23)19(26)21-12/h2-3,5,7,12,14-15H,4,6,8-11H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t12-,14+,15-/m1/s1
InChIKeyJMDDCOJQOBFGML-VHDGCEQUSA-N
MW403.44 g/mol
LogP0.54
Rot. Bonds1

About (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid

(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid (PubChem CID 133068138) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid
PubChem CID133068138
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N2CCC[C@@H]2C(=O)N1
InChIInChI=1S/C20H25N3O6/c1-12-11-29-16-7-3-2-5-13(16)18(25)22-14(20(27)28)8-9-17(24)23-10-4-6-15(23)19(26)21-12/h2-3,5,7,12,14-15H,4,6,8-11H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t12-,14+,15-/m1/s1
InChIKeyJMDDCOJQOBFGML-VHDGCEQUSA-N
XLogP0.54
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,7S,12S)-4-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133070526
(4R,7S,11S)-4-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid
CID 133077016
(4S,7R,15S)-N-[2-(4-fluorophenyl)ethyl]-6,12,17-trioxo-4-propan-2-yl-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074951
(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid
CID 133077017
(4S,11S,14R,17S)-17-methyl-2,6,12,15-tetraoxo-14-propan-2-yl-N-(2-pyrazin-2-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076073
(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133076474
(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074535
(4S,7R,10S,14S)-14-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methyl-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075254
(4R,7R,12S)-4-(2-methylpropyl)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076459
(4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide
CID 110062495
(4S,7R,10S,14S)-4-methyl-14-(4-methyl-1,4-diazepane-1-carbonyl)-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075818
(4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid
CID 133080142

Frequently Asked Questions

What is the IUPAC name of (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid?
The IUPAC name of (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid (CID 133068138) is (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid.
What is the SMILES notation for (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid?
The canonical SMILES for (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid is C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N2CCC[C@@H]2C(=O)N1.
What is the InChIKey of (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid?
The InChIKey is JMDDCOJQOBFGML-VHDGCEQUSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-12-11-29-16-7-3-2-5-13(16)18(25)22-14(20(27)28)8-9-17(24)23-10-4-6-15(23)19(26)21-12/h2-3,5,7,12,14-15H,4,6,8-11H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t12-,14+,15-/m1/s1.
What are the key properties of (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid?
(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid is sourced from PubChem (CID 133068138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).