18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione

C19H15NO3 — CID 155520337

IUPAC18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione
SMILESCC(C)n1c2ccccc2c2ccc3c(c21)C(=O)C1OC1C3=O
InChIInChI=1S/C19H15NO3/c1-9(2)20-13-6-4-3-5-10(13)11-7-8-12-14(15(11)20)17(22)19-18(23-19)16(12)21/h3-9,18-19H,1-2H3
InChIKeyVFGARPFMXLIUJR-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.52
Rot. Bonds1

About 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione

18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione (PubChem CID 155520337) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione.

Molecular Properties

Compound Name18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione
PubChem CID155520337
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione
SMILESCC(C)n1c2ccccc2c2ccc3c(c21)C(=O)C1OC1C3=O
InChIInChI=1S/C19H15NO3/c1-9(2)20-13-6-4-3-5-10(13)11-7-8-12-14(15(11)20)17(22)19-18(23-19)16(12)21/h3-9,18-19H,1-2H3
InChIKeyVFGARPFMXLIUJR-UHFFFAOYSA-N
XLogP3.52
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione?
The IUPAC name of 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione (CID 155520337) is 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione.
What is the SMILES notation for 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione?
The canonical SMILES for 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione is CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)C1OC1C3=O.
What is the InChIKey of 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione?
The InChIKey is VFGARPFMXLIUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-9(2)20-13-6-4-3-5-10(13)11-7-8-12-14(15(11)20)17(22)19-18(23-19)16(12)21/h3-9,18-19H,1-2H3.
What are the key properties of 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione?
18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione has a molecular weight of 305.33 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-propan-2-yl-5-oxa-18-azapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2(8),9,12,14,16-hexaene-3,7-dione is sourced from PubChem (CID 155520337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).