13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one

C25H16N4O4 — CID 140634099

IUPAC13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one
SMILESCC(C)(c1cnc2c(=O)oc3cccnc3c2c1)c1cnc2c(=O)oc3cccnc3c2c1
InChIInChI=1S/C25H16N4O4/c1-25(2,13-9-15-19-17(5-3-7-26-19)32-23(30)21(15)28-11-13)14-10-16-20-18(6-4-8-27-20)33-24(31)22(16)29-12-14/h3-12H,1-2H3
InChIKeyGAGYKTPXFYAMPK-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.11
Rot. Bonds2

About 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one

13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one (PubChem CID 140634099) has the molecular formula C25H16N4O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one.

Molecular Properties

Compound Name13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one
PubChem CID140634099
Molecular FormulaC25H16N4O4
Molecular Weight436.43 g/mol
Exact Mass436.12
IUPAC Name13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one
SMILESCC(C)(c1cnc2c(=O)oc3cccnc3c2c1)c1cnc2c(=O)oc3cccnc3c2c1
InChIInChI=1S/C25H16N4O4/c1-25(2,13-9-15-19-17(5-3-7-26-19)32-23(30)21(15)28-11-13)14-10-16-20-18(6-4-8-27-20)33-24(31)22(16)29-12-14/h3-12H,1-2H3
InChIKeyGAGYKTPXFYAMPK-UHFFFAOYSA-N
XLogP4.11
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one with MolForge

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Related Compounds

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ethane;8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
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chromeno[3,4-b]pyrazin-5-one
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4-hydroxy-3-propan-2-ylpyrano[3,2-b]pyridin-2-one
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8-methylchromeno[4,3-b]pyridin-5-one
CID 159288249
11-oxa-3-azatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaene
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5-(8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 167165543
3-tert-butyl-2-methylfuro[3,2-b]pyridine
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[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate
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CID 90291971
CID 90291971
(2-methylfuro[3,2-b]pyridin-3-yl) acetate
CID 10511904
10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one
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Frequently Asked Questions

What is the IUPAC name of 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one?
The IUPAC name of 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one (CID 140634099) is 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one.
What is the SMILES notation for 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one?
The canonical SMILES for 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one is CC(C)(c1cnc2c(=O)oc3cccnc3c2c1)c1cnc2c(=O)oc3cccnc3c2c1.
What is the InChIKey of 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one?
The InChIKey is GAGYKTPXFYAMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4/c1-25(2,13-9-15-19-17(5-3-7-26-19)32-23(30)21(15)28-11-13)14-10-16-20-18(6-4-8-27-20)33-24(31)22(16)29-12-14/h3-12H,1-2H3.
What are the key properties of 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one?
13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one has a molecular weight of 436.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(9-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-13-yl)propan-2-yl]-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-9-one is sourced from PubChem (CID 140634099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).