3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone

C25H18N2O6 — CID 85355221

IUPAC3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
SMILESO=C1C2C3OC4c5c3ccc3c6c(ccc53)C3OC6C5C(=O)N(CCCN1C(=O)C42)C(=O)C35
InChIInChI=1S/C25H18N2O6/c28-22-14-17-21-13-9-3-5-11-12(8(9)2-4-10(13)18(14)32-21)20-16-15(19(11)33-20)23(29)27(24(16)30)7-1-6-26(22)25(17)31/h2-5,14-21H,1,6-7H2
InChIKeyXNCSLDZTPUSQFM-UHFFFAOYSA-N
MW442.43 g/mol
LogP1.70
Rot. Bonds

About 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone

3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone (PubChem CID 85355221) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone.

Molecular Properties

Compound Name3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
PubChem CID85355221
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
SMILESO=C1C2C3OC4c5c3ccc3c6c(ccc53)C3OC6C5C(=O)N(CCCN1C(=O)C42)C(=O)C35
InChIInChI=1S/C25H18N2O6/c28-22-14-17-21-13-9-3-5-11-12(8(9)2-4-10(13)18(14)32-21)20-16-15(19(11)33-20)23(29)27(24(16)30)7-1-6-26(22)25(17)31/h2-5,14-21H,1,6-7H2
InChIKeyXNCSLDZTPUSQFM-UHFFFAOYSA-N
XLogP1.70
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone with MolForge

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Related Compounds

(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione
CID 15535088
(1S,8S,9R,13S)-11-methyl-1-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972011
(1S,8S,9R,13S)-11-methyl-1-(2-methylphenyl)-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972574
(2R,3aR,4S,7R,7aS,9R,10aR, 11S,14R,14aS)-rel-3a,4,7,7a,10a,11,14,14a-Octahydro-4,14:7,11-diepoxy-2,9-propanonaphtho[1,2-f:5,6-f']diisoindole-1,3,8,10-tetrone
CID 139075235
(1S,7R,8S,12R,13S,19R,20S,24R)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
CID 139091182
chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
CID 139091269
(1S,2R,4S,15S,17R,18S,19R,27R)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
CID 10983078
(1S,7R,13S,19R)-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
CID 11729673
(1R,2S,4R,15R,17S,18R,19S,27S)-2,4,15,17-tetrakis[tert-butyl(dimethyl)silyl]-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
CID 44220124
(1R,7S,8R,12S,13R,19S,20R,24S)-1,7,13,19-tetrakis[tert-butyl(dimethyl)silyl]-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
CID 44222853
(2R,4S,21S,23R)-9,16-ditert-butyl-3,22-dioxa-27,31-diazaundecacyclo[29.2.1.124,27.02,6.04,33.05,14.07,12.011,20.013,18.019,23.021,25]pentatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,32,34,35-tetrone
CID 44470721
(2S,4R,21R,23S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
CID 44470849

Frequently Asked Questions

What is the IUPAC name of 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
The IUPAC name of 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone (CID 85355221) is 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone.
What is the SMILES notation for 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
The canonical SMILES for 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone is O=C1C2C3OC4c5c3ccc3c6c(ccc53)C3OC6C5C(=O)N(CCCN1C(=O)C42)C(=O)C35.
What is the InChIKey of 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
The InChIKey is XNCSLDZTPUSQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6/c28-22-14-17-21-13-9-3-5-11-12(8(9)2-4-10(13)18(14)32-21)20-16-15(19(11)33-20)23(29)27(24(16)30)7-1-6-26(22)25(17)31/h2-5,14-21H,1,6-7H2.
What are the key properties of 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone has a molecular weight of 442.43 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone is sourced from PubChem (CID 85355221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).