6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

C21H25N5O4 — CID 166835753

IUPAC6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cnn(c2)C(C2CCOCC2)CO1
InChIInChI=1S/C21H25N5O4/c27-21-22-6-1-7-29-16-2-3-18-17(10-16)20(25-24-18)15-11-23-26(12-15)19(13-30-21)14-4-8-28-9-5-14/h2-3,10-12,14,19H,1,4-9,13H2,(H,22,27)(H,24,25)
InChIKeyXCZIICOWSUXRMQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.90
Rot. Bonds1

About 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (PubChem CID 166835753) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
PubChem CID166835753
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cnn(c2)C(C2CCOCC2)CO1
InChIInChI=1S/C21H25N5O4/c27-21-22-6-1-7-29-16-2-3-18-17(10-16)20(25-24-18)15-11-23-26(12-15)19(13-30-21)14-4-8-28-9-5-14/h2-3,10-12,14,19H,1,4-9,13H2,(H,22,27)(H,24,25)
InChIKeyXCZIICOWSUXRMQ-UHFFFAOYSA-N
XLogP2.90
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The IUPAC name of 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (CID 166835753) is 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cnn(c2)C(C2CCOCC2)CO1.
What is the InChIKey of 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The InChIKey is XCZIICOWSUXRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c27-21-22-6-1-7-29-16-2-3-18-17(10-16)20(25-24-18)15-11-23-26(12-15)19(13-30-21)14-4-8-28-9-5-14/h2-3,10-12,14,19H,1,4-9,13H2,(H,22,27)(H,24,25).
What are the key properties of 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one has a molecular weight of 411.46 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-yl)-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166835753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).