(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

C22H21N3O2 — CID 140786106

IUPAC(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
SMILESC1=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIInChI=1S/C22H21N3O2/c1-2-12-27-16-18-6-4-8-20(14-18)24-22-23-10-9-21(25-22)19-7-3-5-17(13-19)15-26-11-1/h1-10,13-14H,11-12,15-16H2,(H,23,24,25)/b2-1-
InChIKeyMCJGOTPHBSDJNP-UPHRSURJSA-N
MW359.43 g/mol
LogP4.49
Rot. Bonds

About (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

(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 (PubChem CID 140786106) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140786106
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(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
SMILESC1=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIInChI=1S/C22H21N3O2/c1-2-12-27-16-18-6-4-8-20(14-18)24-22-23-10-9-21(25-22)19-7-3-5-17(13-19)15-26-11-1/h1-10,13-14H,11-12,15-16H2,(H,23,24,25)/b2-1-
InChIKeyMCJGOTPHBSDJNP-UPHRSURJSA-N
XLogP4.49
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C1=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1.
What is the InChIKey of (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?
The InChIKey is MCJGOTPHBSDJNP-UPHRSURJSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-12-27-16-18-6-4-8-20(14-18)24-22-23-10-9-21(25-22)19-7-3-5-17(13-19)15-26-11-1/h1-10,13-14H,11-12,15-16H2,(H,23,24,25)/b2-1-.
What are the key properties of (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?
(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 has a molecular weight of 359.43 g/mol, XLogP of 4.49, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140786106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).