(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H23FN2O3S — CID 99820761

IUPAC(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCS(=O)(=O)N1CCC[C@@H]1CN[C@@H]1CCCOc2cc(F)ccc21
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)19-8-2-4-13(19)11-18-15-5-3-9-22-16-10-12(17)6-7-14(15)16/h6-7,10,13,15,18H,2-5,8-9,11H2,1H3/t13-,15-/m1/s1
InChIKeyRTCPTZKVOIXEHN-UKRRQHHQSA-N
MW342.44 g/mol
LogP2.05
Rot. Bonds4

About (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 99820761) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID99820761
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCS(=O)(=O)N1CCC[C@@H]1CN[C@@H]1CCCOc2cc(F)ccc21
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)19-8-2-4-13(19)11-18-15-5-3-9-22-16-10-12(17)6-7-14(15)16/h6-7,10,13,15,18H,2-5,8-9,11H2,1H3/t13-,15-/m1/s1
InChIKeyRTCPTZKVOIXEHN-UKRRQHHQSA-N
XLogP2.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-Ethoxyphenyl)pyrrolidine
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N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
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N-{(3S*,4R*)-1-[2-(2-ethylphenoxy)ethyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide
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N-{(3S*,4R*)-1-[3-(4-fluorophenoxy)propyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide
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CID 134802904
CID 134802904
1-(1-ethylpyrrolidin-2-yl)-N-{2-[(4-fluorobenzyl)oxy]benzyl}methanamine
CID 3428747
3-fluoro-N-[1-[(2-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
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N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]methanesulfonamide
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N-[2-[[3-(2-methoxyethoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 49463564
N-[2-[methyl-[(2-prop-2-ynoxyphenyl)methyl]amino]ethyl]methanesulfonamide
CID 53622807

Frequently Asked Questions

What is the IUPAC name of (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 99820761) is (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CS(=O)(=O)N1CCC[C@@H]1CN[C@@H]1CCCOc2cc(F)ccc21.
What is the InChIKey of (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is RTCPTZKVOIXEHN-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-23(20,21)19-8-2-4-13(19)11-18-15-5-3-9-22-16-10-12(17)6-7-14(15)16/h6-7,10,13,15,18H,2-5,8-9,11H2,1H3/t13-,15-/m1/s1.
What are the key properties of (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 342.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 99820761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).