(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene

C23H28N4O — CID 167993960

IUPAC(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene
SMILESCN1C/C=C/CCOc2cccc(c2)C2CCN=C(Nc3cccc(c3)C1)N2
InChIInChI=1S/C23H28N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-10,15-16,22H,4,11-14,17H2,1H3,(H2,24,25,26)/b3-2+
InChIKeyZDDZSWHKLLFHLI-NSCUHMNNSA-N
MW376.50 g/mol
LogP3.96
Rot. Bonds

About (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene

(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene (PubChem CID 167993960) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene.

Molecular Properties

Compound Name(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene
PubChem CID167993960
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene
SMILESCN1C/C=C/CCOc2cccc(c2)C2CCN=C(Nc3cccc(c3)C1)N2
InChIInChI=1S/C23H28N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-10,15-16,22H,4,11-14,17H2,1H3,(H2,24,25,26)/b3-2+
InChIKeyZDDZSWHKLLFHLI-NSCUHMNNSA-N
XLogP3.96
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene with MolForge

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Related Compounds

(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
CID 165412292
(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene
CID 16739811
(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),5,8(26),9,11,16,21,23-nonaen-10-amine
CID 89066188
(16E)-23-fluoro-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739868
11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene
CID 132513518
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
CID 171081189
(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 171081343
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide
CID 155135970
1-but-2-ynoyl-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]azetidine-3-carboxamide
CID 134166195
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 122550752
2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
CID 134166188
N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
CID 134166162

Frequently Asked Questions

What is the IUPAC name of (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene?
The IUPAC name of (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene (CID 167993960) is (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene.
What is the SMILES notation for (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene?
The canonical SMILES for (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene is CN1C/C=C/CCOc2cccc(c2)C2CCN=C(Nc3cccc(c3)C1)N2.
What is the InChIKey of (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene?
The InChIKey is ZDDZSWHKLLFHLI-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H28N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-10,15-16,22H,4,11-14,17H2,1H3,(H2,24,25,26)/b3-2+.
What are the key properties of (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene?
(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene has a molecular weight of 376.50 g/mol, XLogP of 3.96, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),5,8,10,12(26),16,21,23-octaene is sourced from PubChem (CID 167993960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).