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

C30H43FN4O4 — CID 143168913

IUPAC6-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
SMILESCC.CN1CC(=O)NCC(=O)NCCCc2ccccc2OCCNC(C2CC2)C1=O.Cc1ccc(F)cc1
InChIInChI=1S/C21H30N4O4.C7H7F.C2H6/c1-25-14-19(27)24-13-18(26)22-10-4-6-15-5-2-3-7-17(15)29-12-11-23-20(21(25)28)16-8-9-16;1-6-2-4-7(8)5-3-6;1-2/h2-3,5,7,16,20,23H,4,6,8-14H2,1H3,(H,22,26)(H,24,27);2-5H,1H3;1-2H3
InChIKeyGZCPJYZIWYIGDC-UHFFFAOYSA-N
MW542.70 g/mol
LogP3.23
Rot. Bonds1

About 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

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 (PubChem CID 143168913) has the molecular formula C30H43FN4O4 and a molecular weight of 542.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID143168913
Molecular FormulaC30H43FN4O4
Molecular Weight542.70 g/mol
Exact Mass542.33
IUPAC Name6-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
SMILESCC.CN1CC(=O)NCC(=O)NCCCc2ccccc2OCCNC(C2CC2)C1=O.Cc1ccc(F)cc1
InChIInChI=1S/C21H30N4O4.C7H7F.C2H6/c1-25-14-19(27)24-13-18(26)22-10-4-6-15-5-2-3-7-17(15)29-12-11-23-20(21(25)28)16-8-9-16;1-6-2-4-7(8)5-3-6;1-2/h2-3,5,7,16,20,23H,4,6,8-14H2,1H3,(H,22,26)(H,24,27);2-5H,1H3;1-2H3
InChIKeyGZCPJYZIWYIGDC-UHFFFAOYSA-N
XLogP3.23
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(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
13-cyclopropyl-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[14.7.2.020,24]pentacosa-1(23),20(24),21-triene-6,9,12-trione
CID 143168394
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
(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
13-cyclopropyl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;1-fluoro-4-methylbenzene
CID 143377152
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3S,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 160892398
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
12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 142974278
6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
CID 145498861
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN1CC(=O)NCC(=O)NCCCc2ccccc2OCCNC(C2CC2)C1=O.Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is GZCPJYZIWYIGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4.C7H7F.C2H6/c1-25-14-19(27)24-13-18(26)22-10-4-6-15-5-2-3-7-17(15)29-12-11-23-20(21(25)28)16-8-9-16;1-6-2-4-7(8)5-3-6;1-2/h2-3,5,7,16,20,23H,4,6,8-14H2,1H3,(H,22,26)(H,24,27);2-5H,1H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 542.70 g/mol, XLogP of 3.23, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143168913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).