15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one

C14H13N5O2 — CID 90675543

IUPAC15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one
SMILESNc1n[nH]c2c1C(=O)NN=C1c3ccccc3OCCC12
InChIInChI=1S/C14H13N5O2/c15-13-10-12(17-18-13)8-5-6-21-9-4-2-1-3-7(9)11(8)16-19-14(10)20/h1-4,8H,5-6H2,(H,19,20)(H3,15,17,18)
InChIKeyTUPLJAJWQPZWBX-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.01
Rot. Bonds

About 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one

15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one (PubChem CID 90675543) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one.

Molecular Properties

Compound Name15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one
PubChem CID90675543
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one
SMILESNc1n[nH]c2c1C(=O)NN=C1c3ccccc3OCCC12
InChIInChI=1S/C14H13N5O2/c15-13-10-12(17-18-13)8-5-6-21-9-4-2-1-3-7(9)11(8)16-19-14(10)20/h1-4,8H,5-6H2,(H,19,20)(H3,15,17,18)
InChIKeyTUPLJAJWQPZWBX-UHFFFAOYSA-N
XLogP1.01
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one?
The IUPAC name of 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one (CID 90675543) is 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one.
What is the SMILES notation for 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one?
The canonical SMILES for 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one is Nc1n[nH]c2c1C(=O)NN=C1c3ccccc3OCCC12.
What is the InChIKey of 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one?
The InChIKey is TUPLJAJWQPZWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c15-13-10-12(17-18-13)8-5-6-21-9-4-2-1-3-7(9)11(8)16-19-14(10)20/h1-4,8H,5-6H2,(H,19,20)(H3,15,17,18).
What are the key properties of 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one?
15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one has a molecular weight of 283.29 g/mol, XLogP of 1.01, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-8-oxa-13,14,18,19-tetrazatetracyclo[9.8.0.02,7.012,16]nonadeca-1(19),2,4,6,12(16),14-hexaen-17-one is sourced from PubChem (CID 90675543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).