12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine

C20H14N2O — CID 176729850

IUPAC12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine
SMILESNc1ccc2ccc3oc4ccc5ccc(N)cc5c4c3c2c1
InChIInChI=1S/C20H14N2O/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)23-17/h1-10H,21-22H2
InChIKeyRUVOPFRMUTYOJZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP5.06
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(21),17,19-decaene-5,19-diamine

12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine (PubChem CID 176729850) has the molecular formula C20H14N2O and a molecular weight of 298.35 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(21),17,19-decaene-5,19-diamine.

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(21),17,19-decaene-5,19-diamine
PubChem CID176729850
Molecular FormulaC20H14N2O
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Name12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine
SMILESNc1ccc2ccc3oc4ccc5ccc(N)cc5c4c3c2c1
InChIInChI=1S/C20H14N2O/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)23-17/h1-10H,21-22H2
InChIKeyRUVOPFRMUTYOJZ-UHFFFAOYSA-N
XLogP5.06
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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(21),17,19-decaene-5,19-diamine 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(21),17,19-decaene-5,19-diamine?
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(21),17,19-decaene-5,19-diamine (CID 176729850) is 12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine.
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(21),17,19-decaene-5,19-diamine?
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(21),17,19-decaene-5,19-diamine is Nc1ccc2ccc3oc4ccc5ccc(N)cc5c4c3c2c1.
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(21),17,19-decaene-5,19-diamine?
The InChIKey is RUVOPFRMUTYOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)23-17/h1-10H,21-22H2.
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(21),17,19-decaene-5,19-diamine?
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine has a molecular weight of 298.35 g/mol, XLogP of 5.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 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(21),17,19-decaene-5,19-diamine is sourced from PubChem (CID 176729850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).