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

C16H9ClN2O2 — CID 2246249

IUPAC10-(aziridin-1-yl)-12-chloro-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(Cl)cc(N4CC4)c1c23
InChIInChI=1S/C16H9ClN2O2/c17-10-7-11(19-5-6-19)12-13-14(10)18-21-16(13)9-4-2-1-3-8(9)15(12)20/h1-4,7H,5-6H2
InChIKeyAODYLKQKDXNYPK-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.51
Rot. Bonds1

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

10-(aziridin-1-yl)-12-chloro-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 2246249) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 10-(aziridin-1-yl)-12-chloro-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-(aziridin-1-yl)-12-chloro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID2246249
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name10-(aziridin-1-yl)-12-chloro-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(Cl)cc(N4CC4)c1c23
InChIInChI=1S/C16H9ClN2O2/c17-10-7-11(19-5-6-19)12-13-14(10)18-21-16(13)9-4-2-1-3-8(9)15(12)20/h1-4,7H,5-6H2
InChIKeyAODYLKQKDXNYPK-UHFFFAOYSA-N
XLogP3.51
TPSA46.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(aziridin-1-yl)-12-chloro-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-(aziridin-1-yl)-12-chloro-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-(aziridin-1-yl)-12-chloro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 2246249) is 10-(aziridin-1-yl)-12-chloro-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-(aziridin-1-yl)-12-chloro-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-(aziridin-1-yl)-12-chloro-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(Cl)cc(N4CC4)c1c23.
What is the InChIKey of 10-(aziridin-1-yl)-12-chloro-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 AODYLKQKDXNYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/c17-10-7-11(19-5-6-19)12-13-14(10)18-21-16(13)9-4-2-1-3-8(9)15(12)20/h1-4,7H,5-6H2.
What are the key properties of 10-(aziridin-1-yl)-12-chloro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-(aziridin-1-yl)-12-chloro-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 296.71 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(aziridin-1-yl)-12-chloro-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 2246249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).