8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C21H32N4O4 — CID 143168872

IUPAC8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)C1NCCOc2ccccc2CCCNC(=O)CNC(=O)CN(C)C1=O
InChIInChI=1S/C21H32N4O4/c1-15(2)20-21(28)25(3)14-19(27)24-13-18(26)22-10-6-8-16-7-4-5-9-17(16)29-12-11-23-20/h4-5,7,9,15,20,23H,6,8,10-14H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyWSMOHCKMBLLEKU-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.32
Rot. Bonds1

About 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 143168872) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID143168872
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)C1NCCOc2ccccc2CCCNC(=O)CNC(=O)CN(C)C1=O
InChIInChI=1S/C21H32N4O4/c1-15(2)20-21(28)25(3)14-19(27)24-13-18(26)22-10-6-8-16-7-4-5-9-17(16)29-12-11-23-20/h4-5,7,9,15,20,23H,6,8,10-14H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyWSMOHCKMBLLEKU-UHFFFAOYSA-N
XLogP0.32
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione 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

(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 143377061
6-cyclopropyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethane;1-fluoro-4-methylbenzene
CID 143168913
6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol
CID 145499004
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
6-cyclopropyl-3,3,8-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethane;1-fluoro-4-methylbenzene
CID 145499064
6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
CID 143377311
(6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione
CID 70671172
(3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene
CID 143168387
12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 142974278
(6S,9S,12R)-12-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11678419
(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584669
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 143168872) is 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)C1NCCOc2ccccc2CCCNC(=O)CNC(=O)CN(C)C1=O.
What is the InChIKey of 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is WSMOHCKMBLLEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-15(2)20-21(28)25(3)14-19(27)24-13-18(26)22-10-6-8-16-7-4-5-9-17(16)29-12-11-23-20/h4-5,7,9,15,20,23H,6,8,10-14H2,1-3H3,(H,22,26)(H,24,27).
What are the key properties of 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 404.51 g/mol, XLogP of 0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 143168872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).