3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid

C26H26FN5O5S — CID 118170503

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CN3C[C@@H](C)Oc4ncccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C26H26FN5O5S/c1-15-13-32(38(35,36)23-5-4-10-28-26(23)37-15)14-18-11-17(6-8-21(18)27)20(12-24(33)34)19-7-9-22-25(16(19)2)29-30-31(22)3/h4-11,15,20H,12-14H2,1-3H3,(H,33,34)/t15-,20?/m1/s1
InChIKeySLZHPAVILAIJPT-IWPPFLRJSA-N
MW539.59 g/mol
LogP3.39
Rot. Bonds6

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 118170503) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID118170503
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CN3C[C@@H](C)Oc4ncccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C26H26FN5O5S/c1-15-13-32(38(35,36)23-5-4-10-28-26(23)37-15)14-18-11-17(6-8-21(18)27)20(12-24(33)34)19-7-9-22-25(16(19)2)29-30-31(22)3/h4-11,15,20H,12-14H2,1-3H3,(H,33,34)/t15-,20?/m1/s1
InChIKeySLZHPAVILAIJPT-IWPPFLRJSA-N
XLogP3.39
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 68
CID 118169891
US10144731, Example 211
CID 118170032
US10144731, Example 88
CID 118170198
US10144731, Example 67
CID 118170350
US10144731, Example 147
CID 118170392
US10144731, Example 130
CID 118170597
US10144731, Example 66
CID 118170616

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 118170503) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid is Cc1c(C(CC(=O)O)c2ccc(F)c(CN3C[C@@H](C)Oc4ncccc4S3(=O)=O)c2)ccc2c1nnn2C.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is SLZHPAVILAIJPT-IWPPFLRJSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c1-15-13-32(38(35,36)23-5-4-10-28-26(23)37-15)14-18-11-17(6-8-21(18)27)20(12-24(33)34)19-7-9-22-25(16(19)2)29-30-31(22)3/h4-11,15,20H,12-14H2,1-3H3,(H,33,34)/t15-,20?/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 539.59 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118170503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).