15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene

C39H21N5O — CID 118506519

IUPAC15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c2cnc2c1ncc1c3ccccc3n(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)c12
InChIInChI=1S/C39H21N5O/c1-2-13-27-23(9-1)24-10-3-7-15-32(24)44-33-18-17-22(19-30(33)42-39(27)44)43-31-14-6-4-11-25(31)28-20-41-36-35(37(28)43)40-21-29-26-12-5-8-16-34(26)45-38(29)36/h1-21H
InChIKeyBLDJFTRPIYDFTO-UHFFFAOYSA-N
MW575.63 g/mol
LogP9.73
Rot. Bonds1

About 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene

15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene (PubChem CID 118506519) has the molecular formula C39H21N5O and a molecular weight of 575.63 g/mol. Its IUPAC name is 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene.

Molecular Properties

Compound Name15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene
PubChem CID118506519
Molecular FormulaC39H21N5O
Molecular Weight575.63 g/mol
Exact Mass575.17
IUPAC Name15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c2cnc2c1ncc1c3ccccc3n(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)c12
InChIInChI=1S/C39H21N5O/c1-2-13-27-23(9-1)24-10-3-7-15-32(24)44-33-18-17-22(19-30(33)42-39(27)44)43-31-14-6-4-11-25(31)28-20-41-36-35(37(28)43)40-21-29-26-12-5-8-16-34(26)45-38(29)36/h1-21H
InChIKeyBLDJFTRPIYDFTO-UHFFFAOYSA-N
XLogP9.73
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene 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 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene?
The IUPAC name of 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene (CID 118506519) is 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene.
What is the SMILES notation for 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene?
The canonical SMILES for 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene is c1ccc2c(c1)oc1c2cnc2c1ncc1c3ccccc3n(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)c12.
What is the InChIKey of 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene?
The InChIKey is BLDJFTRPIYDFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5O/c1-2-13-27-23(9-1)24-10-3-7-15-32(24)44-33-18-17-22(19-30(33)42-39(27)44)43-31-14-6-4-11-25(31)28-20-41-36-35(37(28)43)40-21-29-26-12-5-8-16-34(26)45-38(29)36/h1-21H.
What are the key properties of 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene?
15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene has a molecular weight of 575.63 g/mol, XLogP of 9.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-oxa-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene is sourced from PubChem (CID 118506519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).