5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one

C15H11ClN2O2S — CID 79371617

IUPAC5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one
SMILESCOc1ccc2c(c1)-c1c(sc3nc(CCl)[nH]c(=O)c13)C2
InChIInChI=1S/C15H11ClN2O2S/c1-20-8-3-2-7-4-10-12(9(7)5-8)13-14(19)17-11(6-16)18-15(13)21-10/h2-3,5H,4,6H2,1H3,(H,17,18,19)
InChIKeyHFCZLLNWUIWJMB-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.30
Rot. Bonds2

About 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one

5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one (PubChem CID 79371617) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one.

Molecular Properties

Compound Name5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one
PubChem CID79371617
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one
SMILESCOc1ccc2c(c1)-c1c(sc3nc(CCl)[nH]c(=O)c13)C2
InChIInChI=1S/C15H11ClN2O2S/c1-20-8-3-2-7-4-10-12(9(7)5-8)13-14(19)17-11(6-16)18-15(13)21-10/h2-3,5H,4,6H2,1H3,(H,17,18,19)
InChIKeyHFCZLLNWUIWJMB-UHFFFAOYSA-N
XLogP3.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one?
The IUPAC name of 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one (CID 79371617) is 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one.
What is the SMILES notation for 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one?
The canonical SMILES for 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one is COc1ccc2c(c1)-c1c(sc3nc(CCl)[nH]c(=O)c13)C2.
What is the InChIKey of 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one?
The InChIKey is HFCZLLNWUIWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-20-8-3-2-7-4-10-12(9(7)5-8)13-14(19)17-11(6-16)18-15(13)21-10/h2-3,5H,4,6H2,1H3,(H,17,18,19).
What are the key properties of 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one?
5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one has a molecular weight of 318.79 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one is sourced from PubChem (CID 79371617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).