[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone

C20H18F2N2OS — CID 90631778

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
SMILESO=C(c1ccc2cc[nH]c2c1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F2N2OS/c21-15-3-4-17(22)16(12-15)19-6-8-24(9-10-26-19)20(25)14-2-1-13-5-7-23-18(13)11-14/h1-5,7,11-12,19,23H,6,8-10H2
InChIKeyAYIMLIKJWLJHQT-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.77
Rot. Bonds2

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone (PubChem CID 90631778) has the molecular formula C20H18F2N2OS and a molecular weight of 372.44 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
PubChem CID90631778
Molecular FormulaC20H18F2N2OS
Molecular Weight372.44 g/mol
Exact Mass372.11
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
SMILESO=C(c1ccc2cc[nH]c2c1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F2N2OS/c21-15-3-4-17(22)16(12-15)19-6-8-24(9-10-26-19)20(25)14-2-1-13-5-7-23-18(13)11-14/h1-5,7,11-12,19,23H,6,8-10H2
InChIKeyAYIMLIKJWLJHQT-UHFFFAOYSA-N
XLogP4.77
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90631842
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(1H-indol-6-yl)methanone
CID 90589712
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2-ethoxyphenyl)methanone
CID 90631640
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90631559
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 90631580

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone (CID 90631778) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone is O=C(c1ccc2cc[nH]c2c1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone?
The InChIKey is AYIMLIKJWLJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2OS/c21-15-3-4-17(22)16(12-15)19-6-8-24(9-10-26-19)20(25)14-2-1-13-5-7-23-18(13)11-14/h1-5,7,11-12,19,23H,6,8-10H2.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone has a molecular weight of 372.44 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 90631778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).