10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one

C17H16N2O2 — CID 702168

IUPAC10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one
SMILESNc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2
InChIInChI=1S/C17H16N2O2/c18-16-15-14(10-6-2-1-3-8-12(10)19-16)11-7-4-5-9-13(11)21-17(15)20/h4-5,7,9H,1-3,6,8H2,(H2,18,19)
InChIKeyURYXWVRUZMNEGT-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.19
Rot. Bonds

About 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one

10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one (PubChem CID 702168) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one.

Molecular Properties

Compound Name10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one
PubChem CID702168
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one
SMILESNc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2
InChIInChI=1S/C17H16N2O2/c18-16-15-14(10-6-2-1-3-8-12(10)19-16)11-7-4-5-9-13(11)21-17(15)20/h4-5,7,9H,1-3,6,8H2,(H2,18,19)
InChIKeyURYXWVRUZMNEGT-UHFFFAOYSA-N
XLogP3.19
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one?
The IUPAC name of 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one (CID 702168) is 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one.
What is the SMILES notation for 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one?
The canonical SMILES for 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one is Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2.
What is the InChIKey of 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one?
The InChIKey is URYXWVRUZMNEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-16-15-14(10-6-2-1-3-8-12(10)19-16)11-7-4-5-9-13(11)21-17(15)20/h4-5,7,9H,1-3,6,8H2,(H2,18,19).
What are the key properties of 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one?
10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one has a molecular weight of 280.33 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-13-oxa-9-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14,16,18-hexaen-12-one is sourced from PubChem (CID 702168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).