(18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione

C23H21N3O5 — CID 165416338

IUPAC(18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione
SMILESO=C1NCCc2cccc(c2)OC/C=C/COc2cccc(c2)-c2nc1c(O)c(=O)[nH]2
InChIInChI=1S/C23H21N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h1-8,13-14,27H,9-12H2,(H,24,28)(H,25,26,29)/b2-1+
InChIKeyBGEWHIHKXORALY-OWOJBTEDSA-N
MW419.44 g/mol
LogP2.44
Rot. Bonds

About (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione

(18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione (PubChem CID 165416338) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione.

Molecular Properties

Compound Name(18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione
PubChem CID165416338
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione
SMILESO=C1NCCc2cccc(c2)OC/C=C/COc2cccc(c2)-c2nc1c(O)c(=O)[nH]2
InChIInChI=1S/C23H21N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h1-8,13-14,27H,9-12H2,(H,24,28)(H,25,26,29)/b2-1+
InChIKeyBGEWHIHKXORALY-OWOJBTEDSA-N
XLogP2.44
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione?
The IUPAC name of (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione (CID 165416338) is (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione.
What is the SMILES notation for (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione?
The canonical SMILES for (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione is O=C1NCCc2cccc(c2)OC/C=C/COc2cccc(c2)-c2nc1c(O)c(=O)[nH]2.
What is the InChIKey of (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione?
The InChIKey is BGEWHIHKXORALY-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H21N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h1-8,13-14,27H,9-12H2,(H,24,28)(H,25,26,29)/b2-1+.
What are the key properties of (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione?
(18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione has a molecular weight of 419.44 g/mol, XLogP of 2.44, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.12,6.111,15]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione is sourced from PubChem (CID 165416338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).