12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine

C20H13NO — CID 147231858

IUPAC12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine
SMILESNc1c2ccccc2cc2c1oc1cc3ccccc3cc12
InChIInChI=1S/C20H13NO/c21-19-15-8-4-3-7-14(15)10-17-16-9-12-5-1-2-6-13(12)11-18(16)22-20(17)19/h1-11H,21H2
InChIKeyCJBMBBWTQUPXGE-UHFFFAOYSA-N
MW283.33 g/mol
LogP5.47
Rot. Bonds

About 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine

12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine (PubChem CID 147231858) has the molecular formula C20H13NO and a molecular weight of 283.33 g/mol. Its IUPAC name is 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine.

Molecular Properties

Compound Name12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine
PubChem CID147231858
Molecular FormulaC20H13NO
Molecular Weight283.33 g/mol
Exact Mass283.10
IUPAC Name12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine
SMILESNc1c2ccccc2cc2c1oc1cc3ccccc3cc12
InChIInChI=1S/C20H13NO/c21-19-15-8-4-3-7-14(15)10-17-16-9-12-5-1-2-6-13(12)11-18(16)22-20(17)19/h1-11H,21H2
InChIKeyCJBMBBWTQUPXGE-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'}

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Frequently Asked Questions

What is the IUPAC name of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine?
The IUPAC name of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine (CID 147231858) is 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine.
What is the SMILES notation for 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine?
The canonical SMILES for 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine is Nc1c2ccccc2cc2c1oc1cc3ccccc3cc12.
What is the InChIKey of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine?
The InChIKey is CJBMBBWTQUPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO/c21-19-15-8-4-3-7-14(15)10-17-16-9-12-5-1-2-6-13(12)11-18(16)22-20(17)19/h1-11H,21H2.
What are the key properties of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine?
12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-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[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine is sourced from PubChem (CID 147231858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).