16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

C20H15N3O5 — CID 54586379

IUPAC16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3ccc4cc[nH]c4c32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5/c1-27-15-5-3-11(8-14(15)23(25)26)16-17-12(4-2-10-6-7-21-19(10)17)22-13-9-28-20(24)18(13)16/h2-8,16,21-22H,9H2,1H3
InChIKeyOADWSBYEDFEICH-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.45
Rot. Bonds3

About 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (PubChem CID 54586379) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.

Molecular Properties

Compound Name16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
PubChem CID54586379
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3ccc4cc[nH]c4c32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5/c1-27-15-5-3-11(8-14(15)23(25)26)16-17-12(4-2-10-6-7-21-19(10)17)22-13-9-28-20(24)18(13)16/h2-8,16,21-22H,9H2,1H3
InChIKeyOADWSBYEDFEICH-UHFFFAOYSA-N
XLogP3.45
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The IUPAC name of 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (CID 54586379) is 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.
What is the SMILES notation for 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The canonical SMILES for 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is COc1ccc(C2C3=C(COC3=O)Nc3ccc4cc[nH]c4c32)cc1[N+](=O)[O-].
What is the InChIKey of 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The InChIKey is OADWSBYEDFEICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-27-15-5-3-11(8-14(15)23(25)26)16-17-12(4-2-10-6-7-21-19(10)17)22-13-9-28-20(24)18(13)16/h2-8,16,21-22H,9H2,1H3.
What are the key properties of 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one has a molecular weight of 377.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methoxy-3-nitrophenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is sourced from PubChem (CID 54586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).