ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C23H28N4O3 — CID 143265671

IUPACethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCC.O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2
InChIInChI=1S/C21H22N4O3.C2H6/c26-21-15-2-1-3-18-19(15)20(23-24-21)16-12-14(4-5-17(16)28-18)13-22-6-7-25-8-10-27-11-9-25;1-2/h1-5,12,22H,6-11,13H2,(H,24,26);1-2H3
InChIKeyFYVTYAGPQBBQQY-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.14
Rot. Bonds5

About ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 143265671) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Nameethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID143265671
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nameethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCC.O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2
InChIInChI=1S/C21H22N4O3.C2H6/c26-21-15-2-1-3-18-19(15)20(23-24-21)16-12-14(4-5-17(16)28-18)13-22-6-7-25-8-10-27-11-9-25;1-2/h1-5,12,22H,6-11,13H2,(H,24,26);1-2H3
InChIKeyFYVTYAGPQBBQQY-UHFFFAOYSA-N
XLogP3.14
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 143265671) is ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is CC.O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2.
What is the InChIKey of ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is FYVTYAGPQBBQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C2H6/c26-21-15-2-1-3-18-19(15)20(23-24-21)16-12-14(4-5-17(16)28-18)13-22-6-7-25-8-10-27-11-9-25;1-2/h1-5,12,22H,6-11,13H2,(H,24,26);1-2H3.
What are the key properties of ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 408.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2-morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 143265671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).