10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene

C29H26N4O — CID 102389475

IUPAC10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
SMILESc1ccc(CN2COc3c(cc4c5c3c3ccncc3n5CN(Cc3ccccc3)C4)C2)cc1
InChIInChI=1S/C29H26N4O/c1-3-7-21(8-4-1)15-31-17-23-13-24-18-32(16-22-9-5-2-6-10-22)20-34-29(24)27-25-11-12-30-14-26(25)33(19-31)28(23)27/h1-14H,15-20H2
InChIKeyPWZGKNUVDZKEMS-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.51
Rot. Bonds4

About 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene

10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene (PubChem CID 102389475) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene.

Molecular Properties

Compound Name10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
PubChem CID102389475
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
SMILESc1ccc(CN2COc3c(cc4c5c3c3ccncc3n5CN(Cc3ccccc3)C4)C2)cc1
InChIInChI=1S/C29H26N4O/c1-3-7-21(8-4-1)15-31-17-23-13-24-18-32(16-22-9-5-2-6-10-22)20-34-29(24)27-25-11-12-30-14-26(25)33(19-31)28(23)27/h1-14H,15-20H2
InChIKeyPWZGKNUVDZKEMS-UHFFFAOYSA-N
XLogP5.51
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The IUPAC name of 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene (CID 102389475) is 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene.
What is the SMILES notation for 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The canonical SMILES for 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene is c1ccc(CN2COc3c(cc4c5c3c3ccncc3n5CN(Cc3ccccc3)C4)C2)cc1.
What is the InChIKey of 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The InChIKey is PWZGKNUVDZKEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c1-3-7-21(8-4-1)15-31-17-23-13-24-18-32(16-22-9-5-2-6-10-22)20-34-29(24)27-25-11-12-30-14-26(25)33(19-31)28(23)27/h1-14H,15-20H2.
What are the key properties of 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene has a molecular weight of 446.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene is sourced from PubChem (CID 102389475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).