5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene

C25H18ClN3O3 — CID 2136486

IUPAC5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
SMILESCOc1cccc(Cn2cc3c(-c4ccc(Cl)cc4)nnc-3c3cc4c(cc32)OCO4)c1
InChIInChI=1S/C25H18ClN3O3/c1-30-18-4-2-3-15(9-18)12-29-13-20-24(16-5-7-17(26)8-6-16)27-28-25(20)19-10-22-23(11-21(19)29)32-14-31-22/h2-11,13H,12,14H2,1H3
InChIKeyRMLVKGYFLOLLKY-UHFFFAOYSA-N
MW443.89 g/mol
LogP5.64
Rot. Bonds4

About 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene

5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene (PubChem CID 2136486) has the molecular formula C25H18ClN3O3 and a molecular weight of 443.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene.

Molecular Properties

Compound Name5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
PubChem CID2136486
Molecular FormulaC25H18ClN3O3
Molecular Weight443.89 g/mol
Exact Mass443.10
IUPAC Name5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
SMILESCOc1cccc(Cn2cc3c(-c4ccc(Cl)cc4)nnc-3c3cc4c(cc32)OCO4)c1
InChIInChI=1S/C25H18ClN3O3/c1-30-18-4-2-3-15(9-18)12-29-13-20-24(16-5-7-17(26)8-6-16)27-28-25(20)19-10-22-23(11-21(19)29)32-14-31-22/h2-11,13H,12,14H2,1H3
InChIKeyRMLVKGYFLOLLKY-UHFFFAOYSA-N
XLogP5.64
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
The IUPAC name of 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene (CID 2136486) is 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene.
What is the SMILES notation for 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
The canonical SMILES for 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene is COc1cccc(Cn2cc3c(-c4ccc(Cl)cc4)nnc-3c3cc4c(cc32)OCO4)c1.
What is the InChIKey of 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
The InChIKey is RMLVKGYFLOLLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3/c1-30-18-4-2-3-15(9-18)12-29-13-20-24(16-5-7-17(26)8-6-16)27-28-25(20)19-10-22-23(11-21(19)29)32-14-31-22/h2-11,13H,12,14H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene has a molecular weight of 443.89 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene is sourced from PubChem (CID 2136486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).