[(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate

C25H18N2O3 — CID 89151385

IUPAC[(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate
SMILESCC(=O)O/N=c1\ccn2c3ccc(C(=O)c4ccccc4C)cc3c3cccc1c32
InChIInChI=1S/C25H18N2O3/c1-15-6-3-4-7-18(15)25(29)17-10-11-23-21(14-17)19-8-5-9-20-22(26-30-16(2)28)12-13-27(23)24(19)20/h3-14H,1-2H3/b26-22+
InChIKeyJHFJJLXVPFRJEZ-XTCLZLMSSA-N
MW394.43 g/mol
LogP4.60
Rot. Bonds3

About [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate

[(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate (PubChem CID 89151385) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate
PubChem CID89151385
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name[(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate
SMILESCC(=O)O/N=c1\ccn2c3ccc(C(=O)c4ccccc4C)cc3c3cccc1c32
InChIInChI=1S/C25H18N2O3/c1-15-6-3-4-7-18(15)25(29)17-10-11-23-21(14-17)19-8-5-9-20-22(26-30-16(2)28)12-13-27(23)24(19)20/h3-14H,1-2H3/b26-22+
InChIKeyJHFJJLXVPFRJEZ-XTCLZLMSSA-N
XLogP4.60
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', '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 [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate?
The IUPAC name of [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate (CID 89151385) is [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate?
The canonical SMILES for [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate is CC(=O)O/N=c1\ccn2c3ccc(C(=O)c4ccccc4C)cc3c3cccc1c32.
What is the InChIKey of [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate?
The InChIKey is JHFJJLXVPFRJEZ-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H18N2O3/c1-15-6-3-4-7-18(15)25(29)17-10-11-23-21(14-17)19-8-5-9-20-22(26-30-16(2)28)12-13-27(23)24(19)20/h3-14H,1-2H3/b26-22+.
What are the key properties of [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate?
[(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate has a molecular weight of 394.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[12-(2-methylbenzoyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10(15),11,13-heptaen-4-ylidene]amino] acetate is sourced from PubChem (CID 89151385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).