5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile

C17H17FN4O4S — CID 155062099

IUPAC5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile
SMILESC=CC1COc2c(cn(C)c2C(O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1
InChIInChI=1S/C17H17FN4O4S/c1-3-11-9-26-16-14(27(24,25)21-11)8-22(2)15(16)17(23)20-12-4-5-13(18)10(6-12)7-19/h3-6,8,11,17,20-21,23H,1,9H2,2H3
InChIKeyPQHADLGGYDRSLT-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.36
Rot. Bonds4

About 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile

5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile (PubChem CID 155062099) has the molecular formula C17H17FN4O4S and a molecular weight of 392.41 g/mol. Its IUPAC name is 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile
PubChem CID155062099
Molecular FormulaC17H17FN4O4S
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile
SMILESC=CC1COc2c(cn(C)c2C(O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1
InChIInChI=1S/C17H17FN4O4S/c1-3-11-9-26-16-14(27(24,25)21-11)8-22(2)15(16)17(23)20-12-4-5-13(18)10(6-12)7-19/h3-6,8,11,17,20-21,23H,1,9H2,2H3
InChIKeyPQHADLGGYDRSLT-UHFFFAOYSA-N
XLogP1.36
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682328
(3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155062049
cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol
CID 139471244
(3S)-N-(3-cyano-4-fluorophenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155258035
(3R)-N-(3-cyano-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682246
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682113
N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-prop-2-ynyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682147
(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682293
(3S)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155257997
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155061983
(3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-3,3-difluoro-1-hydroxyprop-2-enyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 158173671
3-ethenyl-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 158396385

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile (CID 155062099) is 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile is C=CC1COc2c(cn(C)c2C(O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1.
What is the InChIKey of 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile?
The InChIKey is PQHADLGGYDRSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4S/c1-3-11-9-26-16-14(27(24,25)21-11)8-22(2)15(16)17(23)20-12-4-5-13(18)10(6-12)7-19/h3-6,8,11,17,20-21,23H,1,9H2,2H3.
What are the key properties of 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile?
5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile has a molecular weight of 392.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 155062099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).