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

C21H22N4O3 — CID 11595995

IUPAC4-[(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
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2
InChIInChI=1S/C21H22N4O3/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/h1-5,12,22H,6-11,13H2,(H,24,26)
InChIKeyPHDBMINVAVYWLH-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.12
Rot. Bonds5

About 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

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 11595995) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 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 Name4-[(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 CID11595995
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[(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
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2
InChIInChI=1S/C21H22N4O3/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/h1-5,12,22H,6-11,13H2,(H,24,26)
InChIKeyPHDBMINVAVYWLH-UHFFFAOYSA-N
XLogP2.12
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 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 11595995) is 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 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 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 O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2.
What is the InChIKey of 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 PHDBMINVAVYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/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/h1-5,12,22H,6-11,13H2,(H,24,26).
What are the key properties of 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?
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 378.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 11595995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).