(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C21H24N2O5S — CID 133112426

IUPAC(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1cccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCS(=O)(=O)CC3)C4C2=O)c1
InChIInChI=1S/C21H24N2O5S/c1-14-3-2-4-15(11-14)12-23-13-21-6-5-16(28-21)17(18(21)20(23)25)19(24)22-7-9-29(26,27)10-8-22/h2-6,11,16-18H,7-10,12-13H2,1H3/t16-,17?,18?,21-/m1/s1
InChIKeyAJXUZIRIXWNEKF-FRVUEHSBSA-N
MW416.50 g/mol
LogP0.53
Rot. Bonds3

About (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133112426) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID133112426
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1cccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCS(=O)(=O)CC3)C4C2=O)c1
InChIInChI=1S/C21H24N2O5S/c1-14-3-2-4-15(11-14)12-23-13-21-6-5-16(28-21)17(18(21)20(23)25)19(24)22-7-9-29(26,27)10-8-22/h2-6,11,16-18H,7-10,12-13H2,1H3/t16-,17?,18?,21-/m1/s1
InChIKeyAJXUZIRIXWNEKF-FRVUEHSBSA-N
XLogP0.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,7S)-3-[(3-methylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70714356
(1R,7S)-3-[(3-methylphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70745943
(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123974
(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70759726
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133113417
(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70777972
(1R,7S)-6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70704992
(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 99963665
(1S,7R)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(3-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133131764
ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 98210546
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133118728

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133112426) is (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is Cc1cccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCS(=O)(=O)CC3)C4C2=O)c1.
What is the InChIKey of (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is AJXUZIRIXWNEKF-FRVUEHSBSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-3-2-4-15(11-14)12-23-13-21-6-5-16(28-21)17(18(21)20(23)25)19(24)22-7-9-29(26,27)10-8-22/h2-6,11,16-18H,7-10,12-13H2,1H3/t16-,17?,18?,21-/m1/s1.
What are the key properties of (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 416.50 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133112426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).