15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C24H21ClFN5O — CID 135139591

IUPAC15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCC(C)OCc1nnc2n1Cc1c(/C=C/c3ccc(F)cc3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H21ClFN5O/c1-15(2)32-13-23-28-29-24-19-11-17(25)6-10-21(19)31-14-27-20(22(31)12-30(23)24)9-5-16-3-7-18(26)8-4-16/h3-11,14-15H,12-13H2,1-2H3/b9-5+
InChIKeyOAURLSGBYRTOEO-WEVVVXLNSA-N
MW449.92 g/mol
LogP5.38
Rot. Bonds5

About 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 135139591) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID135139591
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCC(C)OCc1nnc2n1Cc1c(/C=C/c3ccc(F)cc3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H21ClFN5O/c1-15(2)32-13-23-28-29-24-19-11-17(25)6-10-21(19)31-14-27-20(22(31)12-30(23)24)9-5-16-3-7-18(26)8-4-16/h3-11,14-15H,12-13H2,1-2H3/b9-5+
InChIKeyOAURLSGBYRTOEO-WEVVVXLNSA-N
XLogP5.38
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-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-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 135139591) is 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-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-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is CC(C)OCc1nnc2n1Cc1c(/C=C/c3ccc(F)cc3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is OAURLSGBYRTOEO-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-15(2)32-13-23-28-29-24-19-11-17(25)6-10-21(19)31-14-27-20(22(31)12-30(23)24)9-5-16-3-7-18(26)8-4-16/h3-11,14-15H,12-13H2,1-2H3/b9-5+.
What are the key properties of 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 449.92 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 135139591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).