(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol

C21H19N3O3 — CID 136596237

IUPAC(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol
SMILESOc1ccc2cc1OC/C=C/COCc1cccc(c1)Nc1nccc-2n1
InChIInChI=1S/C21H19N3O3/c25-19-7-6-16-13-20(19)27-11-2-1-10-26-14-15-4-3-5-17(12-15)23-21-22-9-8-18(16)24-21/h1-9,12-13,25H,10-11,14H2,(H,22,23,24)/b2-1+
InChIKeyKRYSGVRXXBBMQA-OWOJBTEDSA-N
MW361.40 g/mol
LogP4.06
Rot. Bonds

About (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol

(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol (PubChem CID 136596237) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol.

Molecular Properties

Compound Name(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol
PubChem CID136596237
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol
SMILESOc1ccc2cc1OC/C=C/COCc1cccc(c1)Nc1nccc-2n1
InChIInChI=1S/C21H19N3O3/c25-19-7-6-16-13-20(19)27-11-2-1-10-26-14-15-4-3-5-17(12-15)23-21-22-9-8-18(16)24-21/h1-9,12-13,25H,10-11,14H2,(H,22,23,24)/b2-1+
InChIKeyKRYSGVRXXBBMQA-OWOJBTEDSA-N
XLogP4.06
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol with MolForge

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Related Compounds

21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaene
CID 73321225
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 73321221
2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
CID 167713265
8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one
CID 147443902
N-hydroxy-4-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]butanamide
CID 71510729
(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol
CID 136596247
2-[4-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl)piperazin-1-yl]ethanol
CID 73346757
1-[2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)ethyl]pyrrolidin-3-one
CID 73345225
(E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide
CID 176723304
5,7,15,18,20,25-hexazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-14-one
CID 11725170
(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide
CID 176723311

Frequently Asked Questions

What is the IUPAC name of (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol?
The IUPAC name of (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol (CID 136596237) is (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol.
What is the SMILES notation for (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol?
The canonical SMILES for (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol is Oc1ccc2cc1OC/C=C/COCc1cccc(c1)Nc1nccc-2n1.
What is the InChIKey of (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol?
The InChIKey is KRYSGVRXXBBMQA-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-19-7-6-16-13-20(19)27-11-2-1-10-26-14-15-4-3-5-17(12-15)23-21-22-9-8-18(16)24-21/h1-9,12-13,25H,10-11,14H2,(H,22,23,24)/b2-1+.
What are the key properties of (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol?
(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol has a molecular weight of 361.40 g/mol, XLogP of 4.06, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol is sourced from PubChem (CID 136596237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).