(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H21N3OS — CID 40533597

IUPAC(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2cccs2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccccn2)C1
InChIInChI=1S/C21H21N3OS/c25-20-7-6-18(19-5-3-9-26-19)21-16-10-15(12-24(20)21)11-23(13-16)14-17-4-1-2-8-22-17/h1-9,15-16H,10-14H2/t15-,16+/m0/s1
InChIKeyKJFHXTHZDUYHFI-JKSUJKDBSA-N
MW363.49 g/mol
LogP3.59
Rot. Bonds3

About (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 40533597) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID40533597
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2cccs2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccccn2)C1
InChIInChI=1S/C21H21N3OS/c25-20-7-6-18(19-5-3-9-26-19)21-16-10-15(12-24(20)21)11-23(13-16)14-17-4-1-2-8-22-17/h1-9,15-16H,10-14H2/t15-,16+/m0/s1
InChIKeyKJFHXTHZDUYHFI-JKSUJKDBSA-N
XLogP3.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-3-(1-benzothiophen-2-yl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7051803
(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682249
(1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162853379
(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685286
11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78524302
3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693886
(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685277
(1R,9R)-11-benzyl-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682244
(1R,9S)-5-pyridin-3-yl-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533470
3-(2-fluorophenyl)-11-[(4-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006790
3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 7682252
(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533537

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 40533597) is (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2cccs2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccccn2)C1.
What is the InChIKey of (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KJFHXTHZDUYHFI-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-20-7-6-18(19-5-3-9-26-19)21-16-10-15(12-24(20)21)11-23(13-16)14-17-4-1-2-8-22-17/h1-9,15-16H,10-14H2/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 363.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 40533597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).