(7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone

C17H17ClN2OS — CID 129142984

IUPAC(7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
SMILESO=C(c1cc2cccc(Cl)c2s1)N1C[C@@H]2CN3CCC2[C@@H]1C3
InChIInChI=1S/C17H17ClN2OS/c18-13-3-1-2-10-6-15(22-16(10)13)17(21)20-8-11-7-19-5-4-12(11)14(20)9-19/h1-3,6,11-12,14H,4-5,7-9H2/t11-,12?,14-/m0/s1
InChIKeyRHCFELHKSVDYHD-PSIKVXPXSA-N
MW332.86 g/mol
LogP3.33
Rot. Bonds1

About (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone

(7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone (PubChem CID 129142984) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
PubChem CID129142984
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name(7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
SMILESO=C(c1cc2cccc(Cl)c2s1)N1C[C@@H]2CN3CCC2[C@@H]1C3
InChIInChI=1S/C17H17ClN2OS/c18-13-3-1-2-10-6-15(22-16(10)13)17(21)20-8-11-7-19-5-4-12(11)14(20)9-19/h1-3,6,11-12,14H,4-5,7-9H2/t11-,12?,14-/m0/s1
InChIKeyRHCFELHKSVDYHD-PSIKVXPXSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
The IUPAC name of (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone (CID 129142984) is (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone.
What is the SMILES notation for (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
The canonical SMILES for (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone is O=C(c1cc2cccc(Cl)c2s1)N1C[C@@H]2CN3CCC2[C@@H]1C3.
What is the InChIKey of (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
The InChIKey is RHCFELHKSVDYHD-PSIKVXPXSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c18-13-3-1-2-10-6-15(22-16(10)13)17(21)20-8-11-7-19-5-4-12(11)14(20)9-19/h1-3,6,11-12,14H,4-5,7-9H2/t11-,12?,14-/m0/s1.
What are the key properties of (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
(7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone has a molecular weight of 332.86 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1-benzothiophen-2-yl)-[(3R,6S)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone is sourced from PubChem (CID 129142984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).