3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

C25H16F2N2O — CID 24751531

IUPAC3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESCOc1nnc(-c2ccc(F)cc2F)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C25H16F2N2O/c1-30-25-23-21-16-8-4-2-6-14(16)20(15-7-3-5-9-17(15)21)22(23)24(28-29-25)18-11-10-13(26)12-19(18)27/h2-12,20-21H,1H3
InChIKeyOPUBPPLWZBLDPQ-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.42
Rot. Bonds2

About 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (PubChem CID 24751531) has the molecular formula C25H16F2N2O and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
PubChem CID24751531
Molecular FormulaC25H16F2N2O
Molecular Weight398.41 g/mol
Exact Mass398.12
IUPAC Name3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESCOc1nnc(-c2ccc(F)cc2F)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C25H16F2N2O/c1-30-25-23-21-16-8-4-2-6-14(16)20(15-7-3-5-9-17(15)21)22(23)24(28-29-25)18-11-10-13(26)12-19(18)27/h2-12,20-21H,1H3
InChIKeyOPUBPPLWZBLDPQ-UHFFFAOYSA-N
XLogP5.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The IUPAC name of 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (CID 24751531) is 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The canonical SMILES for 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is COc1nnc(-c2ccc(F)cc2F)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The InChIKey is OPUBPPLWZBLDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O/c1-30-25-23-21-16-8-4-2-6-14(16)20(15-7-3-5-9-17(15)21)22(23)24(28-29-25)18-11-10-13(26)12-19(18)27/h2-12,20-21H,1H3.
What are the key properties of 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene has a molecular weight of 398.41 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 24751531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).