15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C21H17ClFN5O2 — CID 11618739

IUPAC15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOc1ccc(-c2nc3n(n2)Cc2c(CF)ncn2-c2ccc(Cl)cc2-3)cc1OC
InChIInChI=1S/C21H17ClFN5O2/c1-29-18-6-3-12(7-19(18)30-2)20-25-21-14-8-13(22)4-5-16(14)27-11-24-15(9-23)17(27)10-28(21)26-20/h3-8,11H,9-10H2,1-2H3
InChIKeySWUZNWQJGUFTOY-UHFFFAOYSA-N
MW425.85 g/mol
LogP4.30
Rot. Bonds4

About 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 11618739) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11618739
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOc1ccc(-c2nc3n(n2)Cc2c(CF)ncn2-c2ccc(Cl)cc2-3)cc1OC
InChIInChI=1S/C21H17ClFN5O2/c1-29-18-6-3-12(7-19(18)30-2)20-25-21-14-8-13(22)4-5-16(14)27-11-24-15(9-23)17(27)10-28(21)26-20/h3-8,11H,9-10H2,1-2H3
InChIKeySWUZNWQJGUFTOY-UHFFFAOYSA-N
XLogP4.30
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11618739) is 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is COc1ccc(-c2nc3n(n2)Cc2c(CF)ncn2-c2ccc(Cl)cc2-3)cc1OC.
What is the InChIKey of 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is SWUZNWQJGUFTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-29-18-6-3-12(7-19(18)30-2)20-25-21-14-8-13(22)4-5-16(14)27-11-24-15(9-23)17(27)10-28(21)26-20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 425.85 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-10-(3,4-dimethoxyphenyl)-5-(fluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 11618739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).