6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one

C17H11ClN4O3 — CID 10383526

IUPAC6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one
SMILESCC1c2c(c3ccccc3oc2=O)Oc2ncn3nc(CCl)nc3c21
InChIInChI=1S/C17H11ClN4O3/c1-8-12-14(9-4-2-3-5-10(9)24-17(12)23)25-16-13(8)15-20-11(6-18)21-22(15)7-19-16/h2-5,7-8H,6H2,1H3
InChIKeyZUHFVAOZHHMLMB-UHFFFAOYSA-N
MW354.75 g/mol
LogP3.23
Rot. Bonds1

About 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one

6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one (PubChem CID 10383526) has the molecular formula C17H11ClN4O3 and a molecular weight of 354.75 g/mol. Its IUPAC name is 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one
PubChem CID10383526
Molecular FormulaC17H11ClN4O3
Molecular Weight354.75 g/mol
Exact Mass354.05
IUPAC Name6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one
SMILESCC1c2c(c3ccccc3oc2=O)Oc2ncn3nc(CCl)nc3c21
InChIInChI=1S/C17H11ClN4O3/c1-8-12-14(9-4-2-3-5-10(9)24-17(12)23)25-16-13(8)15-20-11(6-18)21-22(15)7-19-16/h2-5,7-8H,6H2,1H3
InChIKeyZUHFVAOZHHMLMB-UHFFFAOYSA-N
XLogP3.23
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one?
The IUPAC name of 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one (CID 10383526) is 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one.
What is the SMILES notation for 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one?
The canonical SMILES for 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one is CC1c2c(c3ccccc3oc2=O)Oc2ncn3nc(CCl)nc3c21.
What is the InChIKey of 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one?
The InChIKey is ZUHFVAOZHHMLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O3/c1-8-12-14(9-4-2-3-5-10(9)24-17(12)23)25-16-13(8)15-20-11(6-18)21-22(15)7-19-16/h2-5,7-8H,6H2,1H3.
What are the key properties of 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one?
6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one has a molecular weight of 354.75 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one is sourced from PubChem (CID 10383526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).