15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine

C22H22FN3O2S — CID 144822817

IUPAC15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine
SMILESCSc1ccc2c(c1)-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1OCCC2
InChIInChI=1S/C22H22FN3O2S/c1-13-17-10-15(23)6-8-20(17)27-9-3-4-14-5-7-16(29-2)11-18(14)19-12-25-21(24)22(26-19)28-13/h5-8,10-13H,3-4,9H2,1-2H3,(H2,24,25)
InChIKeyHSKCXCNPVAUAPU-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.05
Rot. Bonds1

About 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine

15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine (PubChem CID 144822817) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine.

Molecular Properties

Compound Name15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine
PubChem CID144822817
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine
SMILESCSc1ccc2c(c1)-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1OCCC2
InChIInChI=1S/C22H22FN3O2S/c1-13-17-10-15(23)6-8-20(17)27-9-3-4-14-5-7-16(29-2)11-18(14)19-12-25-21(24)22(26-19)28-13/h5-8,10-13H,3-4,9H2,1-2H3,(H2,24,25)
InChIKeyHSKCXCNPVAUAPU-UHFFFAOYSA-N
XLogP5.05
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine?
The IUPAC name of 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine (CID 144822817) is 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine.
What is the SMILES notation for 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine?
The canonical SMILES for 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine is CSc1ccc2c(c1)-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1OCCC2.
What is the InChIKey of 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine?
The InChIKey is HSKCXCNPVAUAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13-17-10-15(23)6-8-20(17)27-9-3-4-14-5-7-16(29-2)11-18(14)19-12-25-21(24)22(26-19)28-13/h5-8,10-13H,3-4,9H2,1-2H3,(H2,24,25).
What are the key properties of 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine?
15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine has a molecular weight of 411.50 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-18-methyl-4-methylsulfanyl-11,19-dioxa-22,24-diazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2(7),3,5,12(17),13,15,20(24),21-nonaen-21-amine is sourced from PubChem (CID 144822817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).