13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine

C26H22N2O — CID 66573467

IUPAC13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
SMILESNc1c2c(nc3c1C(c1ccccc1)c1ccc4ccccc4c1O3)CCCC2
InChIInChI=1S/C26H22N2O/c27-24-19-12-6-7-13-21(19)28-26-23(24)22(17-9-2-1-3-10-17)20-15-14-16-8-4-5-11-18(16)25(20)29-26/h1-5,8-11,14-15,22H,6-7,12-13H2,(H2,27,28)
InChIKeyJLCLWWKDILNTDR-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.98
Rot. Bonds1

About 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine

13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine (PubChem CID 66573467) has the molecular formula C26H22N2O and a molecular weight of 378.47 g/mol. Its IUPAC name is 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine.

Molecular Properties

Compound Name13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
PubChem CID66573467
Molecular FormulaC26H22N2O
Molecular Weight378.47 g/mol
Exact Mass378.17
IUPAC Name13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
SMILESNc1c2c(nc3c1C(c1ccccc1)c1ccc4ccccc4c1O3)CCCC2
InChIInChI=1S/C26H22N2O/c27-24-19-12-6-7-13-21(19)28-26-23(24)22(17-9-2-1-3-10-17)20-15-14-16-8-4-5-11-18(16)25(20)29-26/h1-5,8-11,14-15,22H,6-7,12-13H2,(H2,27,28)
InChIKeyJLCLWWKDILNTDR-UHFFFAOYSA-N
XLogP5.98
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The IUPAC name of 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine (CID 66573467) is 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine.
What is the SMILES notation for 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The canonical SMILES for 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine is Nc1c2c(nc3c1C(c1ccccc1)c1ccc4ccccc4c1O3)CCCC2.
What is the InChIKey of 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The InChIKey is JLCLWWKDILNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c27-24-19-12-6-7-13-21(19)28-26-23(24)22(17-9-2-1-3-10-17)20-15-14-16-8-4-5-11-18(16)25(20)29-26/h1-5,8-11,14-15,22H,6-7,12-13H2,(H2,27,28).
What are the key properties of 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine has a molecular weight of 378.47 g/mol, XLogP of 5.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine is sourced from PubChem (CID 66573467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).