4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C17H13BrN2O3 — CID 139228701

IUPAC4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCCc1nc2onc(C)c2c2c1c(=O)oc1ccc(Br)cc12
InChIInChI=1S/C17H13BrN2O3/c1-3-4-11-15-14(13-8(2)20-23-16(13)19-11)10-7-9(18)5-6-12(10)22-17(15)21/h5-7H,3-4H2,1-2H3
InChIKeyWSRKXCKWIUINFS-UHFFFAOYSA-N
MW373.21 g/mol
LogP4.51
Rot. Bonds2

About 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 139228701) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
PubChem CID139228701
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCCc1nc2onc(C)c2c2c1c(=O)oc1ccc(Br)cc12
InChIInChI=1S/C17H13BrN2O3/c1-3-4-11-15-14(13-8(2)20-23-16(13)19-11)10-7-9(18)5-6-12(10)22-17(15)21/h5-7H,3-4H2,1-2H3
InChIKeyWSRKXCKWIUINFS-UHFFFAOYSA-N
XLogP4.51
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 139228701) is 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
What is the SMILES notation for 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is CCCc1nc2onc(C)c2c2c1c(=O)oc1ccc(Br)cc12.
What is the InChIKey of 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is WSRKXCKWIUINFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-3-4-11-15-14(13-8(2)20-23-16(13)19-11)10-7-9(18)5-6-12(10)22-17(15)21/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 373.21 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 139228701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).