10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C22H21N3O4 — CID 1115211

IUPAC10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3c(N4CCOCC4)cc(N4CCOCC4)c1c23
InChIInChI=1S/C22H21N3O4/c26-21-14-3-1-2-4-15(14)22-19-18(21)16(24-5-9-27-10-6-24)13-17(20(19)23-29-22)25-7-11-28-12-8-25/h1-4,13H,5-12H2
InChIKeyUMXMTWGHUQLTSA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.71
Rot. Bonds2

About 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 1115211) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID1115211
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3c(N4CCOCC4)cc(N4CCOCC4)c1c23
InChIInChI=1S/C22H21N3O4/c26-21-14-3-1-2-4-15(14)22-19-18(21)16(24-5-9-27-10-6-24)13-17(20(19)23-29-22)25-7-11-28-12-8-25/h1-4,13H,5-12H2
InChIKeyUMXMTWGHUQLTSA-UHFFFAOYSA-N
XLogP2.71
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 1115211) is 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2ccccc2-c2onc3c(N4CCOCC4)cc(N4CCOCC4)c1c23.
What is the InChIKey of 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is UMXMTWGHUQLTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-21-14-3-1-2-4-15(14)22-19-18(21)16(24-5-9-27-10-6-24)13-17(20(19)23-29-22)25-7-11-28-12-8-25/h1-4,13H,5-12H2.
What are the key properties of 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 391.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 1115211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).