3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline

C20H24FNO2S — CID 134187005

IUPAC3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline
SMILESCCCCC1C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C20H24FNO2S/c1-2-3-5-14-10-18(15-6-4-7-17(22)11-15)19-12-16(21)8-9-20(19)25(23,24)13-14/h4,6-9,11-12,14,18H,2-3,5,10,13,22H2,1H3/t14?,18-/m1/s1
InChIKeyDYMBVEWQVYCJHG-XPKAQORNSA-N
MW361.48 g/mol
LogP4.52
Rot. Bonds4

About 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline

3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline (PubChem CID 134187005) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline.

Molecular Properties

Compound Name3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline
PubChem CID134187005
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline
SMILESCCCCC1C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C20H24FNO2S/c1-2-3-5-14-10-18(15-6-4-7-17(22)11-15)19-12-16(21)8-9-20(19)25(23,24)13-14/h4,6-9,11-12,14,18H,2-3,5,10,13,22H2,1H3/t14?,18-/m1/s1
InChIKeyDYMBVEWQVYCJHG-XPKAQORNSA-N
XLogP4.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline?
The IUPAC name of 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline (CID 134187005) is 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline.
What is the SMILES notation for 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline?
The canonical SMILES for 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline is CCCCC1C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1.
What is the InChIKey of 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline?
The InChIKey is DYMBVEWQVYCJHG-XPKAQORNSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-2-3-5-14-10-18(15-6-4-7-17(22)11-15)19-12-16(21)8-9-20(19)25(23,24)13-14/h4,6-9,11-12,14,18H,2-3,5,10,13,22H2,1H3/t14?,18-/m1/s1.
What are the key properties of 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline?
3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline has a molecular weight of 361.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-yl]aniline is sourced from PubChem (CID 134187005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).