12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine

C20H14N2O — CID 71568106

IUPAC12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine
SMILESNc1ccc2cc3c(nc2c1)-c1c(ccc2ccccc12)OC3
InChIInChI=1S/C20H14N2O/c21-15-7-5-13-9-14-11-23-18-8-6-12-3-1-2-4-16(12)19(18)20(14)22-17(13)10-15/h1-10H,11,21H2
InChIKeyKUZUYZQXAAOGKK-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.53
Rot. Bonds

About 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine

12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine (PubChem CID 71568106) has the molecular formula C20H14N2O and a molecular weight of 298.35 g/mol. Its IUPAC name is 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine.

Molecular Properties

Compound Name12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine
PubChem CID71568106
Molecular FormulaC20H14N2O
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Name12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine
SMILESNc1ccc2cc3c(nc2c1)-c1c(ccc2ccccc12)OC3
InChIInChI=1S/C20H14N2O/c21-15-7-5-13-9-14-11-23-18-8-6-12-3-1-2-4-16(12)19(18)20(14)22-17(13)10-15/h1-10H,11,21H2
InChIKeyKUZUYZQXAAOGKK-UHFFFAOYSA-N
XLogP4.53
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine?
The IUPAC name of 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine (CID 71568106) is 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine.
What is the SMILES notation for 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine?
The canonical SMILES for 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine is Nc1ccc2cc3c(nc2c1)-c1c(ccc2ccccc12)OC3.
What is the InChIKey of 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine?
The InChIKey is KUZUYZQXAAOGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O/c21-15-7-5-13-9-14-11-23-18-8-6-12-3-1-2-4-16(12)19(18)20(14)22-17(13)10-15/h1-10H,11,21H2.
What are the key properties of 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine?
12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine has a molecular weight of 298.35 g/mol, XLogP of 4.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine is sourced from PubChem (CID 71568106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).