[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate

C23H21Cl2NO4 — CID 130439003

IUPAC[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)cc4Cl)C=C[C@@]31CCN2C
InChIInChI=1S/C23H21Cl2NO4/c1-26-10-9-23-8-7-14(29-22(27)15-4-3-13(24)11-16(15)25)12-19(23)30-21-18(28-2)6-5-17(26)20(21)23/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19?,23-/m0/s1
InChIKeyUNZCGBREJUIUCS-BIZKTGEDSA-N
MW446.33 g/mol
LogP5.03
Rot. Bonds3

About [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate

[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate (PubChem CID 130439003) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate
PubChem CID130439003
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)cc4Cl)C=C[C@@]31CCN2C
InChIInChI=1S/C23H21Cl2NO4/c1-26-10-9-23-8-7-14(29-22(27)15-4-3-13(24)11-16(15)25)12-19(23)30-21-18(28-2)6-5-17(26)20(21)23/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19?,23-/m0/s1
InChIKeyUNZCGBREJUIUCS-BIZKTGEDSA-N
XLogP5.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate (CID 130439003) is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)cc4Cl)C=C[C@@]31CCN2C.
What is the InChIKey of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate?
The InChIKey is UNZCGBREJUIUCS-BIZKTGEDSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-26-10-9-23-8-7-14(29-22(27)15-4-3-13(24)11-16(15)25)12-19(23)30-21-18(28-2)6-5-17(26)20(21)23/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19?,23-/m0/s1.
What are the key properties of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate?
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate has a molecular weight of 446.33 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 130439003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).