2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C28H20N4O4 — CID 3926595

IUPAC2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCOc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC
InChIInChI=1S/C28H20N4O4/c1-33-19-11-10-17(14-22(19)34-2)23-24-18-7-4-3-6-16(18)9-12-20(24)36-28-25(23)27-30-26(21-8-5-13-35-21)31-32(27)15-29-28/h3-15,23H,1-2H3
InChIKeyBRVRWKUUQOQGHO-UHFFFAOYSA-N
MW476.49 g/mol
LogP5.84
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 3926595) has the molecular formula C28H20N4O4 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID3926595
Molecular FormulaC28H20N4O4
Molecular Weight476.49 g/mol
Exact Mass476.15
IUPAC Name2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCOc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC
InChIInChI=1S/C28H20N4O4/c1-33-19-11-10-17(14-22(19)34-2)23-24-18-7-4-3-6-16(18)9-12-20(24)36-28-25(23)27-30-26(21-8-5-13-35-21)31-32(27)15-29-28/h3-15,23H,1-2H3
InChIKeyBRVRWKUUQOQGHO-UHFFFAOYSA-N
XLogP5.84
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]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 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 3926595) is 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is BRVRWKUUQOQGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4/c1-33-19-11-10-17(14-22(19)34-2)23-24-18-7-4-3-6-16(18)9-12-20(24)36-28-25(23)27-30-26(21-8-5-13-35-21)31-32(27)15-29-28/h3-15,23H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 476.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 3926595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).