6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C21H18N2O4 — CID 56930797

IUPAC6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)c2cc3c4c(c2o1)CCCN4CCC3
InChIInChI=1S/C21H18N2O4/c24-19-12-17(13-5-7-15(8-6-13)23(25)26)18-11-14-3-1-9-22-10-2-4-16(20(14)22)21(18)27-19/h5-8,11-12H,1-4,9-10H2
InChIKeyRTEAVYBDIBAMIP-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.07
Rot. Bonds2

About 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 56930797) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID56930797
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)c2cc3c4c(c2o1)CCCN4CCC3
InChIInChI=1S/C21H18N2O4/c24-19-12-17(13-5-7-15(8-6-13)23(25)26)18-11-14-3-1-9-22-10-2-4-16(20(14)22)21(18)27-19/h5-8,11-12H,1-4,9-10H2
InChIKeyRTEAVYBDIBAMIP-UHFFFAOYSA-N
XLogP4.07
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 56930797) is 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)c2cc3c4c(c2o1)CCCN4CCC3.
What is the InChIKey of 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is RTEAVYBDIBAMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19-12-17(13-5-7-15(8-6-13)23(25)26)18-11-14-3-1-9-22-10-2-4-16(20(14)22)21(18)27-19/h5-8,11-12H,1-4,9-10H2.
What are the key properties of 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 362.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 56930797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).