6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene

C23H29FN2O3S — CID 164868590

IUPAC6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene
SMILESCSC1Cc2c(F)cc(C(=O)NO)cc2CN(CC2COC2)C1.Cc1ccccc1
InChIInChI=1S/C16H21FN2O3S.C7H8/c1-23-13-4-14-12(2-11(3-15(14)17)16(20)18-21)6-19(7-13)5-10-8-22-9-10;1-7-5-3-2-4-6-7/h2-3,10,13,21H,4-9H2,1H3,(H,18,20);2-6H,1H3
InChIKeyHFYCZWQKFMALPX-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.68
Rot. Bonds4

About 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene

6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene (PubChem CID 164868590) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene.

Molecular Properties

Compound Name6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene
PubChem CID164868590
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene
SMILESCSC1Cc2c(F)cc(C(=O)NO)cc2CN(CC2COC2)C1.Cc1ccccc1
InChIInChI=1S/C16H21FN2O3S.C7H8/c1-23-13-4-14-12(2-11(3-15(14)17)16(20)18-21)6-19(7-13)5-10-8-22-9-10;1-7-5-3-2-4-6-7/h2-3,10,13,21H,4-9H2,1H3,(H,18,20);2-6H,1H3
InChIKeyHFYCZWQKFMALPX-UHFFFAOYSA-N
XLogP3.68
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-fluoro-N-hydroxy-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868459
ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868837
5-fluoro-N-hydroxy-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377
N-hydroxy-7-(oxetan-3-ylmethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 169125813
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868272
(3S)-3-ethyl-5-fluoro-N-hydroxy-2-[[(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868426
5-fluoro-N-hydroxy-2-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867777
(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171594380
8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868372
(11aR)-7-fluoro-N-hydroxy-11a-methyl-3,4,6,11-tetrahydro-1H-[1,4]oxazino[4,3-b]isoquinoline-9-carboxamide
CID 164868746

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene?
The IUPAC name of 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene (CID 164868590) is 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene.
What is the SMILES notation for 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene?
The canonical SMILES for 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene is CSC1Cc2c(F)cc(C(=O)NO)cc2CN(CC2COC2)C1.Cc1ccccc1.
What is the InChIKey of 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene?
The InChIKey is HFYCZWQKFMALPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S.C7H8/c1-23-13-4-14-12(2-11(3-15(14)17)16(20)18-21)6-19(7-13)5-10-8-22-9-10;1-7-5-3-2-4-6-7/h2-3,10,13,21H,4-9H2,1H3,(H,18,20);2-6H,1H3.
What are the key properties of 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene?
6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene has a molecular weight of 432.56 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-hydroxy-4-methylsulfanyl-2-(oxetan-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide;toluene is sourced from PubChem (CID 164868590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).