12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one

C25H15NO2 — CID 118248430

IUPAC12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one
SMILESO=c1oc2cc3c([nH]c4ccccc43)c(-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C25H15NO2/c27-25-18-12-5-4-11-17(18)23-21(28-25)14-19-16-10-6-7-13-20(16)26-24(19)22(23)15-8-2-1-3-9-15/h1-14,26H
InChIKeyYZOCRQDXTLIFDL-UHFFFAOYSA-N
MW361.40 g/mol
LogP6.25
Rot. Bonds1

About 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one

12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one (PubChem CID 118248430) has the molecular formula C25H15NO2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one.

Molecular Properties

Compound Name12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one
PubChem CID118248430
Molecular FormulaC25H15NO2
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Name12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one
SMILESO=c1oc2cc3c([nH]c4ccccc43)c(-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C25H15NO2/c27-25-18-12-5-4-11-17(18)23-21(28-25)14-19-16-10-6-7-13-20(16)26-24(19)22(23)15-8-2-1-3-9-15/h1-14,26H
InChIKeyYZOCRQDXTLIFDL-UHFFFAOYSA-N
XLogP6.25
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one?
The IUPAC name of 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one (CID 118248430) is 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one.
What is the SMILES notation for 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one?
The canonical SMILES for 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one is O=c1oc2cc3c([nH]c4ccccc43)c(-c3ccccc3)c2c2ccccc12.
What is the InChIKey of 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one?
The InChIKey is YZOCRQDXTLIFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO2/c27-25-18-12-5-4-11-17(18)23-21(28-25)14-19-16-10-6-7-13-20(16)26-24(19)22(23)15-8-2-1-3-9-15/h1-14,26H.
What are the key properties of 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one?
12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one has a molecular weight of 361.40 g/mol, XLogP of 6.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-one is sourced from PubChem (CID 118248430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).