6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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

C30H21ClN4O3 — CID 3280975

IUPAC6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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(-c5ccc(Cl)cc5)nc4c32)cc1OC
InChIInChI=1S/C30H21ClN4O3/c1-36-22-13-10-19(15-24(22)37-2)25-26-21-6-4-3-5-17(21)9-14-23(26)38-30-27(25)29-33-28(34-35(29)16-32-30)18-7-11-20(31)12-8-18/h3-16,25H,1-2H3
InChIKeyZCYKRGPDJDXPLX-UHFFFAOYSA-N
MW520.98 g/mol
LogP6.90
Rot. Bonds4

About 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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

6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 3280975) has the molecular formula C30H21ClN4O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 Name6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 CID3280975
Molecular FormulaC30H21ClN4O3
Molecular Weight520.98 g/mol
Exact Mass520.13
IUPAC Name6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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(-c5ccc(Cl)cc5)nc4c32)cc1OC
InChIInChI=1S/C30H21ClN4O3/c1-36-22-13-10-19(15-24(22)37-2)25-26-21-6-4-3-5-17(21)9-14-23(26)38-30-27(25)29-33-28(34-35(29)16-32-30)18-7-11-20(31)12-8-18/h3-16,25H,1-2H3
InChIKeyZCYKRGPDJDXPLX-UHFFFAOYSA-N
XLogP6.90
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 3280975) is 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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(-c5ccc(Cl)cc5)nc4c32)cc1OC.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 ZCYKRGPDJDXPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O3/c1-36-22-13-10-19(15-24(22)37-2)25-26-21-6-4-3-5-17(21)9-14-23(26)38-30-27(25)29-33-28(34-35(29)16-32-30)18-7-11-20(31)12-8-18/h3-16,25H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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?
6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 520.98 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 3280975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).