2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide

C28H20FN3O3S — CID 169448268

IUPAC2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide
SMILESCc1cccc2c3c(sc12)C(c1ccc(F)cc1)c1c(nc(CC(=O)Nc2ccccc2)[nH]c1=O)O3
InChIInChI=1S/C28H20FN3O3S/c1-15-6-5-9-19-24-26(36-25(15)19)22(16-10-12-17(29)13-11-16)23-27(34)31-20(32-28(23)35-24)14-21(33)30-18-7-3-2-4-8-18/h2-13,22H,14H2,1H3,(H,30,33)(H,31,32,34)
InChIKeySMILRIWIAXGIDQ-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.90
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide

2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide (PubChem CID 169448268) has the molecular formula C28H20FN3O3S and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide
PubChem CID169448268
Molecular FormulaC28H20FN3O3S
Molecular Weight497.55 g/mol
Exact Mass497.12
IUPAC Name2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide
SMILESCc1cccc2c3c(sc12)C(c1ccc(F)cc1)c1c(nc(CC(=O)Nc2ccccc2)[nH]c1=O)O3
InChIInChI=1S/C28H20FN3O3S/c1-15-6-5-9-19-24-26(36-25(15)19)22(16-10-12-17(29)13-11-16)23-27(34)31-20(32-28(23)35-24)14-21(33)30-18-7-3-2-4-8-18/h2-13,22H,14H2,1H3,(H,30,33)(H,31,32,34)
InChIKeySMILRIWIAXGIDQ-UHFFFAOYSA-N
XLogP5.90
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide (CID 169448268) is 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide is Cc1cccc2c3c(sc12)C(c1ccc(F)cc1)c1c(nc(CC(=O)Nc2ccccc2)[nH]c1=O)O3.
What is the InChIKey of 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide?
The InChIKey is SMILRIWIAXGIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O3S/c1-15-6-5-9-19-24-26(36-25(15)19)22(16-10-12-17(29)13-11-16)23-27(34)31-20(32-28(23)35-24)14-21(33)30-18-7-3-2-4-8-18/h2-13,22H,14H2,1H3,(H,30,33)(H,31,32,34).
What are the key properties of 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide?
2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide has a molecular weight of 497.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide is sourced from PubChem (CID 169448268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).