(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione

C21H22N2O4 — CID 177446883

IUPAC(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
SMILESO=C1NCCCNC(=O)c2ccccc2OC/C=C/COc2ccccc21
InChIInChI=1S/C21H22N2O4/c24-20-16-8-1-3-10-18(16)26-14-5-6-15-27-19-11-4-2-9-17(19)21(25)23-13-7-12-22-20/h1-6,8-11H,7,12-15H2,(H,22,24)(H,23,25)/b6-5+
InChIKeyHYJOLSSVOFJQTE-AATRIKPKSA-N
MW366.42 g/mol
LogP2.56
Rot. Bonds

About (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione

(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione (PubChem CID 177446883) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione.

Molecular Properties

Compound Name(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
PubChem CID177446883
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
SMILESO=C1NCCCNC(=O)c2ccccc2OC/C=C/COc2ccccc21
InChIInChI=1S/C21H22N2O4/c24-20-16-8-1-3-10-18(16)26-14-5-6-15-27-19-11-4-2-9-17(19)21(25)23-13-7-12-22-20/h1-6,8-11H,7,12-15H2,(H,22,24)(H,23,25)/b6-5+
InChIKeyHYJOLSSVOFJQTE-AATRIKPKSA-N
XLogP2.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione with MolForge

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Related Compounds

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CID 101014780
8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,10,14,16-heptaene
CID 174046531
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 11240655
(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
CID 110063336
14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone
CID 16680356
(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione
CID 166410321
(4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione
CID 167805516
9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
CID 171145596
(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione
CID 24828675

Frequently Asked Questions

What is the IUPAC name of (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione?
The IUPAC name of (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione (CID 177446883) is (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione.
What is the SMILES notation for (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione?
The canonical SMILES for (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione is O=C1NCCCNC(=O)c2ccccc2OC/C=C/COc2ccccc21.
What is the InChIKey of (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione?
The InChIKey is HYJOLSSVOFJQTE-AATRIKPKSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20-16-8-1-3-10-18(16)26-14-5-6-15-27-19-11-4-2-9-17(19)21(25)23-13-7-12-22-20/h1-6,8-11H,7,12-15H2,(H,22,24)(H,23,25)/b6-5+.
What are the key properties of (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione?
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione has a molecular weight of 366.42 g/mol, XLogP of 2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione is sourced from PubChem (CID 177446883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).