12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine

C20H13NO — CID 176729847

IUPAC12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
SMILESNc1ccc2ccc3oc4ccc5ccccc5c4c3c2c1
InChIInChI=1S/C20H13NO/c21-14-8-5-13-7-10-18-20(16(13)11-14)19-15-4-2-1-3-12(15)6-9-17(19)22-18/h1-11H,21H2
InChIKeyYTSWNZFARZFPRI-UHFFFAOYSA-N
MW283.33 g/mol
LogP5.47
Rot. Bonds

About 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine

12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine (PubChem CID 176729847) has the molecular formula C20H13NO and a molecular weight of 283.33 g/mol. Its IUPAC name is 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine.

Molecular Properties

Compound Name12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
PubChem CID176729847
Molecular FormulaC20H13NO
Molecular Weight283.33 g/mol
Exact Mass283.10
IUPAC Name12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
SMILESNc1ccc2ccc3oc4ccc5ccccc5c4c3c2c1
InChIInChI=1S/C20H13NO/c21-14-8-5-13-7-10-18-20(16(13)11-14)19-15-4-2-1-3-12(15)6-9-17(19)22-18/h1-11H,21H2
InChIKeyYTSWNZFARZFPRI-UHFFFAOYSA-N
XLogP5.47
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.33
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine?
The IUPAC name of 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine (CID 176729847) is 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine.
What is the SMILES notation for 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine?
The canonical SMILES for 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine is Nc1ccc2ccc3oc4ccc5ccccc5c4c3c2c1.
What is the InChIKey of 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine?
The InChIKey is YTSWNZFARZFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO/c21-14-8-5-13-7-10-18-20(16(13)11-14)19-15-4-2-1-3-12(15)6-9-17(19)22-18/h1-11H,21H2.
What are the key properties of 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine?
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine has a molecular weight of 283.33 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine is sourced from PubChem (CID 176729847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).