6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C29H20N4O2 — CID 4694231

IUPAC6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)cc1
InChIInChI=1S/C29H20N4O2/c1-3-10-20(11-4-1)25-23-16-15-19-9-7-8-14-22(19)27(23)35-29-26(25)28-31-24(32-33(28)18-30-29)17-34-21-12-5-2-6-13-21/h1-16,18,25H,17H2
InChIKeyYRMRGUFJXMKHDU-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.14
Rot. Bonds4

About 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 4694231) has the molecular formula C29H20N4O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID4694231
Molecular FormulaC29H20N4O2
Molecular Weight456.51 g/mol
Exact Mass456.16
IUPAC Name6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)cc1
InChIInChI=1S/C29H20N4O2/c1-3-10-20(11-4-1)25-23-16-15-19-9-7-8-14-22(19)27(23)35-29-26(25)28-31-24(32-33(28)18-30-29)17-34-21-12-5-2-6-13-21/h1-16,18,25H,17H2
InChIKeyYRMRGUFJXMKHDU-UHFFFAOYSA-N
XLogP6.14
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 4694231) is 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is c1ccc(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)cc1.
What is the InChIKey of 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is YRMRGUFJXMKHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O2/c1-3-10-20(11-4-1)25-23-16-15-19-9-7-8-14-22(19)27(23)35-29-26(25)28-31-24(32-33(28)18-30-29)17-34-21-12-5-2-6-13-21/h1-16,18,25H,17H2.
What are the key properties of 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 456.51 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 4694231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).