14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

C17H19N3O2 — CID 4885948

IUPAC14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIInChI=1S/C17H19N3O2/c1-2-3-8-20-10-18-14-12-9-11-6-4-5-7-13(11)19-16(12)22-15(14)17(20)21/h9-10H,2-8H2,1H3
InChIKeyMPFHRVMIBWXYQB-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.22
Rot. Bonds3

About 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 4885948) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID4885948
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIInChI=1S/C17H19N3O2/c1-2-3-8-20-10-18-14-12-9-11-6-4-5-7-13(11)19-16(12)22-15(14)17(20)21/h9-10H,2-8H2,1H3
InChIKeyMPFHRVMIBWXYQB-UHFFFAOYSA-N
XLogP3.22
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 4885948) is 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is CCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O.
What is the InChIKey of 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is MPFHRVMIBWXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-2-3-8-20-10-18-14-12-9-11-6-4-5-7-13(11)19-16(12)22-15(14)17(20)21/h9-10H,2-8H2,1H3.
What are the key properties of 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 297.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butyl-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 4885948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).