2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide

C29H29F3N4O3S — CID 146413263

IUPAC2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide
SMILESCc1ccc(Cc2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ccc(F)cc2S1=O
InChIInChI=1S/C29H29F3N4O3S/c1-18-3-4-20(13-21-7-10-36-27(19(21)2)33-34-28(36)26(31)32)14-22(18)16-35-17-29(8-11-38-12-9-29)39-24-6-5-23(30)15-25(24)40(35)37/h3-7,10,14-15,26H,8-9,11-13,16-17H2,1-2H3
InChIKeyVWMRXLUMRBMBME-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.48
Rot. Bonds5

About 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide

2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide (PubChem CID 146413263) has the molecular formula C29H29F3N4O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide.

Molecular Properties

Compound Name2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide
PubChem CID146413263
Molecular FormulaC29H29F3N4O3S
Molecular Weight570.64 g/mol
Exact Mass570.19
IUPAC Name2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide
SMILESCc1ccc(Cc2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ccc(F)cc2S1=O
InChIInChI=1S/C29H29F3N4O3S/c1-18-3-4-20(13-21-7-10-36-27(19(21)2)33-34-28(36)26(31)32)14-22(18)16-35-17-29(8-11-38-12-9-29)39-24-6-5-23(30)15-25(24)40(35)37/h3-7,10,14-15,26H,8-9,11-13,16-17H2,1-2H3
InChIKeyVWMRXLUMRBMBME-UHFFFAOYSA-N
XLogP5.48
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide?
The IUPAC name of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide (CID 146413263) is 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide.
What is the SMILES notation for 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide?
The canonical SMILES for 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide is Cc1ccc(Cc2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ccc(F)cc2S1=O.
What is the InChIKey of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide?
The InChIKey is VWMRXLUMRBMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3S/c1-18-3-4-20(13-21-7-10-36-27(19(21)2)33-34-28(36)26(31)32)14-22(18)16-35-17-29(8-11-38-12-9-29)39-24-6-5-23(30)15-25(24)40(35)37/h3-7,10,14-15,26H,8-9,11-13,16-17H2,1-2H3.
What are the key properties of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide?
2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide has a molecular weight of 570.64 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide is sourced from PubChem (CID 146413263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).