N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine

C21H13N5O3 — CID 11646656

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2ncnc3c2oc2ccc4ccccc4c23)c1
InChIInChI=1S/C21H13N5O3/c27-26(28)15-6-3-4-13(10-15)11-24-25-21-20-19(22-12-23-21)18-16-7-2-1-5-14(16)8-9-17(18)29-20/h1-12H,(H,22,23,25)/b24-11+
InChIKeySLSBVGPTQNNHQB-BHGWPJFGSA-N
MW383.37 g/mol
LogP4.88
Rot. Bonds4

About N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine

N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine (PubChem CID 11646656) has the molecular formula C21H13N5O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
PubChem CID11646656
Molecular FormulaC21H13N5O3
Molecular Weight383.37 g/mol
Exact Mass383.10
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2ncnc3c2oc2ccc4ccccc4c23)c1
InChIInChI=1S/C21H13N5O3/c27-26(28)15-6-3-4-13(10-15)11-24-25-21-20-19(22-12-23-21)18-16-7-2-1-5-14(16)8-9-17(18)29-20/h1-12H,(H,22,23,25)/b24-11+
InChIKeySLSBVGPTQNNHQB-BHGWPJFGSA-N
XLogP4.88
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine (CID 11646656) is N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine is O=[N+]([O-])c1cccc(/C=N/Nc2ncnc3c2oc2ccc4ccccc4c23)c1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
The InChIKey is SLSBVGPTQNNHQB-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H13N5O3/c27-26(28)15-6-3-4-13(10-15)11-24-25-21-20-19(22-12-23-21)18-16-7-2-1-5-14(16)8-9-17(18)29-20/h1-12H,(H,22,23,25)/b24-11+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine has a molecular weight of 383.37 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine is sourced from PubChem (CID 11646656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).