[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate

C27H21BrN2O5 — CID 58490096

IUPAC[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(Br)cc3)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)CCO3
InChIInChI=1S/C27H21BrN2O5/c1-3-30-22-10-6-17(25(32)16-4-7-18(28)8-5-16)14-20(22)24-23(30)11-9-19-26(33)21(29-35-15(2)31)12-13-34-27(19)24/h4-11,14H,3,12-13H2,1-2H3/b29-21+
InChIKeySBVBVUWOMZFDOS-XHLNEMQHSA-N
MW533.38 g/mol
LogP5.69
Rot. Bonds4

About [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate

[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate (PubChem CID 58490096) has the molecular formula C27H21BrN2O5 and a molecular weight of 533.38 g/mol. Its IUPAC name is [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate
PubChem CID58490096
Molecular FormulaC27H21BrN2O5
Molecular Weight533.38 g/mol
Exact Mass532.06
IUPAC Name[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(Br)cc3)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)CCO3
InChIInChI=1S/C27H21BrN2O5/c1-3-30-22-10-6-17(25(32)16-4-7-18(28)8-5-16)14-20(22)24-23(30)11-9-19-26(33)21(29-35-15(2)31)12-13-34-27(19)24/h4-11,14H,3,12-13H2,1-2H3/b29-21+
InChIKeySBVBVUWOMZFDOS-XHLNEMQHSA-N
XLogP5.69
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate?
The IUPAC name of [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate (CID 58490096) is [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate?
The canonical SMILES for [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(Br)cc3)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)CCO3.
What is the InChIKey of [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate?
The InChIKey is SBVBVUWOMZFDOS-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H21BrN2O5/c1-3-30-22-10-6-17(25(32)16-4-7-18(28)8-5-16)14-20(22)24-23(30)11-9-19-26(33)21(29-35-15(2)31)12-13-34-27(19)24/h4-11,14H,3,12-13H2,1-2H3/b29-21+.
What are the key properties of [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate?
[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate has a molecular weight of 533.38 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate is sourced from PubChem (CID 58490096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).