1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one

C25H32N2O4 — CID 110069903

IUPAC1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)N1CCCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C25H32N2O4/c28-24(14-13-21-10-8-18-29-21)27-16-5-1-2-6-17-30-22-11-3-4-12-23(22)31-25-20(19-27)9-7-15-26-25/h3-4,7,9,11-12,15,21H,1-2,5-6,8,10,13-14,16-19H2
InChIKeyZYRMKYYHZKJYCS-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.11
Rot. Bonds3

About 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one

1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 110069903) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
PubChem CID110069903
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)N1CCCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C25H32N2O4/c28-24(14-13-21-10-8-18-29-21)27-16-5-1-2-6-17-30-22-11-3-4-12-23(22)31-25-20(19-27)9-7-15-26-25/h3-4,7,9,11-12,15,21H,1-2,5-6,8,10,13-14,16-19H2
InChIKeyZYRMKYYHZKJYCS-UHFFFAOYSA-N
XLogP5.11
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one (CID 110069903) is 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one is O=C(CCC1CCCO1)N1CCCCCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is ZYRMKYYHZKJYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c28-24(14-13-21-10-8-18-29-21)27-16-5-1-2-6-17-30-22-11-3-4-12-23(22)31-25-20(19-27)9-7-15-26-25/h3-4,7,9,11-12,15,21H,1-2,5-6,8,10,13-14,16-19H2.
What are the key properties of 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one?
1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 424.54 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 110069903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).