[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone

C20H20ClN3O4S — CID 133141059

IUPAC[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@@H]2C[C@@H]3[C@@](C1)(CN(Cc1cccc(Cl)c1)S3(=O)=O)O2
InChIInChI=1S/C20H20ClN3O4S/c21-16-5-1-3-14(7-16)10-24-13-20-12-23(19(25)15-4-2-6-22-9-15)11-17(28-20)8-18(20)29(24,26)27/h1-7,9,17-18H,8,10-13H2/t17-,18+,20+/m0/s1
InChIKeyGKFCMTFJGMBNJI-NLWGTHIKSA-N
MW433.92 g/mol
LogP1.93
Rot. Bonds3

About [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone

[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone (PubChem CID 133141059) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
PubChem CID133141059
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@@H]2C[C@@H]3[C@@](C1)(CN(Cc1cccc(Cl)c1)S3(=O)=O)O2
InChIInChI=1S/C20H20ClN3O4S/c21-16-5-1-3-14(7-16)10-24-13-20-12-23(19(25)15-4-2-6-22-9-15)11-17(28-20)8-18(20)29(24,26)27/h1-7,9,17-18H,8,10-13H2/t17-,18+,20+/m0/s1
InChIKeyGKFCMTFJGMBNJI-NLWGTHIKSA-N
XLogP1.93
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

(4-chlorophenyl)-[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 133140551
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-4-ylmethanone
CID 133135599
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133136864
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 97441598
[(1S,5S,7R)-3-[2-(4-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 97441553
[(1S,5S,7R)-3-benzyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441471
(1R,5R,7S)-N-(2-methylphenyl)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 133142275
1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441516
[1'-[(3-chlorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162839422
[(1R,5R,7S)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133141051
(1S,5S,7R)-4,4-dioxo-N-(2-phenylethyl)-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171673076

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone (CID 133141059) is [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1C[C@@H]2C[C@@H]3[C@@](C1)(CN(Cc1cccc(Cl)c1)S3(=O)=O)O2.
What is the InChIKey of [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone?
The InChIKey is GKFCMTFJGMBNJI-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c21-16-5-1-3-14(7-16)10-24-13-20-12-23(19(25)15-4-2-6-22-9-15)11-17(28-20)8-18(20)29(24,26)27/h1-7,9,17-18H,8,10-13H2/t17-,18+,20+/m0/s1.
What are the key properties of [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone?
[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone has a molecular weight of 433.92 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 133141059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).