N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide

C26H30FN3O2S — CID 177462710

IUPACN-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2C(C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C26H30FN3O2S/c1-17(31)28-22-15-18(27)8-9-20(22)24(32)6-3-11-29-13-10-23-21(16-29)19-5-2-7-25-26(19)30(23)12-4-14-33-25/h2,5,7-9,15,21,23H,3-4,6,10-14,16H2,1H3,(H,28,31)/t21?,23-/m0/s1
InChIKeyFHQYCPGXTQGPMU-YANBTOMASA-N
MW467.61 g/mol
LogP4.92
Rot. Bonds6

About N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide

N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide (PubChem CID 177462710) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
PubChem CID177462710
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC NameN-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2C(C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C26H30FN3O2S/c1-17(31)28-22-15-18(27)8-9-20(22)24(32)6-3-11-29-13-10-23-21(16-29)19-5-2-7-25-26(19)30(23)12-4-14-33-25/h2,5,7-9,15,21,23H,3-4,6,10-14,16H2,1H3,(H,28,31)/t21?,23-/m0/s1
InChIKeyFHQYCPGXTQGPMU-YANBTOMASA-N
XLogP4.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide with MolForge

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Related Compounds

N-[5-fluoro-2-[4-[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
CID 21302632
1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one
CID 22735774
(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302519
(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302551
(11R,16S)-14-[3-(2-methoxyphenyl)propyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 172549480
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one
CID 22021643
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302528
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide?
The IUPAC name of N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide (CID 177462710) is N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide.
What is the SMILES notation for N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide?
The canonical SMILES for N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide is CC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2C(C1)c1cccc3c1N2CCCS3.
What is the InChIKey of N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide?
The InChIKey is FHQYCPGXTQGPMU-YANBTOMASA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-17(31)28-22-15-18(27)8-9-20(22)24(32)6-3-11-29-13-10-23-21(16-29)19-5-2-7-25-26(19)30(23)12-4-14-33-25/h2,5,7-9,15,21,23H,3-4,6,10-14,16H2,1H3,(H,28,31)/t21?,23-/m0/s1.
What are the key properties of N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide?
N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide has a molecular weight of 467.61 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide is sourced from PubChem (CID 177462710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).