(3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C17H22F2N2OS — CID 71801786

IUPAC(3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H22F2N2OS/c18-15-5-4-13(10-16(15)19)17(22)21-8-3-9-23-12-14(21)11-20-6-1-2-7-20/h4-5,10,14H,1-3,6-9,11-12H2
InChIKeyUTBRLQILJFPRBG-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.01
Rot. Bonds3

About (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 71801786) has the molecular formula C17H22F2N2OS and a molecular weight of 340.44 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID71801786
Molecular FormulaC17H22F2N2OS
Molecular Weight340.44 g/mol
Exact Mass340.14
IUPAC Name(3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H22F2N2OS/c18-15-5-4-13(10-16(15)19)17(22)21-8-3-9-23-12-14(21)11-20-6-1-2-7-20/h4-5,10,14H,1-3,6-9,11-12H2
InChIKeyUTBRLQILJFPRBG-UHFFFAOYSA-N
XLogP3.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 71801786) is (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCCSCC1CN1CCCC1.
What is the InChIKey of (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is UTBRLQILJFPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2OS/c18-15-5-4-13(10-16(15)19)17(22)21-8-3-9-23-12-14(21)11-20-6-1-2-7-20/h4-5,10,14H,1-3,6-9,11-12H2.
What are the key properties of (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 340.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 71801786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).