7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

C17H8Cl2N2O2 — CID 171441951

IUPAC7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
SMILESCc1c2oc3nc(Cl)ccc3c2cc2c1oc1nc(Cl)ccc12
InChIInChI=1S/C17H8Cl2N2O2/c1-7-14-10(8-2-4-12(18)20-16(8)22-14)6-11-9-3-5-13(19)21-17(9)23-15(7)11/h2-6H,1H3
InChIKeyGHMIIBSVLCOOOC-UHFFFAOYSA-N
MW343.17 g/mol
LogP5.89
Rot. Bonds

About 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (PubChem CID 171441951) has the molecular formula C17H8Cl2N2O2 and a molecular weight of 343.17 g/mol. Its IUPAC name is 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
PubChem CID171441951
Molecular FormulaC17H8Cl2N2O2
Molecular Weight343.17 g/mol
Exact Mass342.00
IUPAC Name7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
SMILESCc1c2oc3nc(Cl)ccc3c2cc2c1oc1nc(Cl)ccc12
InChIInChI=1S/C17H8Cl2N2O2/c1-7-14-10(8-2-4-12(18)20-16(8)22-14)6-11-9-3-5-13(19)21-17(9)23-15(7)11/h2-6H,1H3
InChIKeyGHMIIBSVLCOOOC-UHFFFAOYSA-N
XLogP5.89
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.17
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
The IUPAC name of 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (CID 171441951) is 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is Cc1c2oc3nc(Cl)ccc3c2cc2c1oc1nc(Cl)ccc12.
What is the InChIKey of 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
The InChIKey is GHMIIBSVLCOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2N2O2/c1-7-14-10(8-2-4-12(18)20-16(8)22-14)6-11-9-3-5-13(19)21-17(9)23-15(7)11/h2-6H,1H3.
What are the key properties of 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene has a molecular weight of 343.17 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dichloro-12-methyl-10,14-dioxa-8,16-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 171441951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).