1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine

C16H13FN2O4S — CID 146097143

IUPAC1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine
SMILESO=C(c1cncc(OS(=O)(=O)F)c1)N1CCC=Cc2ccccc21
InChIInChI=1S/C16H13FN2O4S/c17-24(21,22)23-14-9-13(10-18-11-14)16(20)19-8-4-3-6-12-5-1-2-7-15(12)19/h1-3,5-7,9-11H,4,8H2
InChIKeyDZVDPTWRJNORTF-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.74
Rot. Bonds3

About 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine

1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine (PubChem CID 146097143) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine.

Molecular Properties

Compound Name1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine
PubChem CID146097143
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine
SMILESO=C(c1cncc(OS(=O)(=O)F)c1)N1CCC=Cc2ccccc21
InChIInChI=1S/C16H13FN2O4S/c17-24(21,22)23-14-9-13(10-18-11-14)16(20)19-8-4-3-6-12-5-1-2-7-15(12)19/h1-3,5-7,9-11H,4,8H2
InChIKeyDZVDPTWRJNORTF-UHFFFAOYSA-N
XLogP2.74
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane
CID 154880884
2,3-dihydro-1-benzazepin-1-yl(1,3-thiazol-4-yl)methanone
CID 99829955
4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane
CID 154881283
3-fluorosulfonyloxy-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyridine
CID 154881440
3-fluorosulfonyloxy-5-[methyl-(2-methylphenyl)carbamoyl]pyridine
CID 154880992
3-[di(propan-2-yl)carbamoyl]-5-fluorosulfonyloxypyridine
CID 154881437
1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
CID 122143387
3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine
CID 167892659
2,3-dihydroindol-1-yl-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230309
(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 115737094
N-[5-(2,3-dihydroindole-1-carbonyl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 20959960
(5-bromo-3-pyridinyl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77033598

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine?
The IUPAC name of 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine (CID 146097143) is 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine.
What is the SMILES notation for 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine?
The canonical SMILES for 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine is O=C(c1cncc(OS(=O)(=O)F)c1)N1CCC=Cc2ccccc21.
What is the InChIKey of 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine?
The InChIKey is DZVDPTWRJNORTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c17-24(21,22)23-14-9-13(10-18-11-14)16(20)19-8-4-3-6-12-5-1-2-7-15(12)19/h1-3,5-7,9-11H,4,8H2.
What are the key properties of 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine?
1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine has a molecular weight of 348.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine is sourced from PubChem (CID 146097143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).