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

C32H47FN4O4 — CID 145499064

IUPAC6-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
SMILESCC.CN1CC(=O)NCC(=O)NCCCc2ccccc2OC(C)(C)CNC(C2CC2)C1=O.Cc1ccc(F)cc1
InChIInChI=1S/C23H34N4O4.C7H7F.C2H6/c1-23(2)15-26-21(17-10-11-17)22(30)27(3)14-20(29)25-13-19(28)24-12-6-8-16-7-4-5-9-18(16)31-23;1-6-2-4-7(8)5-3-6;1-2/h4-5,7,9,17,21,26H,6,8,10-15H2,1-3H3,(H,24,28)(H,25,29);2-5H,1H3;1-2H3
InChIKeyMBHWSVNZSWVZSP-UHFFFAOYSA-N
MW570.75 g/mol
LogP4.01
Rot. Bonds1

About 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

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 (PubChem CID 145499064) has the molecular formula C32H47FN4O4 and a molecular weight of 570.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID145499064
Molecular FormulaC32H47FN4O4
Molecular Weight570.75 g/mol
Exact Mass570.36
IUPAC Name6-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
SMILESCC.CN1CC(=O)NCC(=O)NCCCc2ccccc2OC(C)(C)CNC(C2CC2)C1=O.Cc1ccc(F)cc1
InChIInChI=1S/C23H34N4O4.C7H7F.C2H6/c1-23(2)15-26-21(17-10-11-17)22(30)27(3)14-20(29)25-13-19(28)24-12-6-8-16-7-4-5-9-18(16)31-23;1-6-2-4-7(8)5-3-6;1-2/h4-5,7,9,17,21,26H,6,8,10-15H2,1-3H3,(H,24,28)(H,25,29);2-5H,1H3;1-2H3
InChIKeyMBHWSVNZSWVZSP-UHFFFAOYSA-N
XLogP4.01
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.75
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969784
13-cyclopropyl-10-(2-hydroxypropan-2-yl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene
CID 143377193
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
(12E)-13-cyclopropyl-11,16-dimethyl-23-propyl-12-propylidene-5,8,11,14-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-6,9-dione
CID 145499040
1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione
CID 143377187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN1CC(=O)NCC(=O)NCCCc2ccccc2OC(C)(C)CNC(C2CC2)C1=O.Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is MBHWSVNZSWVZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4.C7H7F.C2H6/c1-23(2)15-26-21(17-10-11-17)22(30)27(3)14-20(29)25-13-19(28)24-12-6-8-16-7-4-5-9-18(16)31-23;1-6-2-4-7(8)5-3-6;1-2/h4-5,7,9,17,21,26H,6,8,10-15H2,1-3H3,(H,24,28)(H,25,29);2-5H,1H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 570.75 g/mol, XLogP of 4.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145499064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).