1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone

C21H24N2O4S — CID 97441221

IUPAC1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone
SMILESCN1[C@H]2CCN(C(=O)Cc3ccccc3)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H24N2O4S/c1-22-17-11-13-23(21(24)15-16-7-3-2-4-8-16)14-12-18(17)27-19-9-5-6-10-20(19)28(22,25)26/h2-10,17-18H,11-15H2,1H3/t17-,18-/m0/s1
InChIKeySKPKSTQZRJWCPS-ROUUACIJSA-N
MW400.50 g/mol
LogP2.30
Rot. Bonds2

About 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone

1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone (PubChem CID 97441221) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone
PubChem CID97441221
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone
SMILESCN1[C@H]2CCN(C(=O)Cc3ccccc3)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H24N2O4S/c1-22-17-11-13-23(21(24)15-16-7-3-2-4-8-16)14-12-18(17)27-19-9-5-6-10-20(19)28(22,25)26/h2-10,17-18H,11-15H2,1H3/t17-,18-/m0/s1
InChIKeySKPKSTQZRJWCPS-ROUUACIJSA-N
XLogP2.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[(1S,11S)-10-benzyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-3-methylbutan-1-one
CID 97441381
(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 125246013
(1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 155901323
(1R,11R)-14-[(4-chlorophenyl)methyl]-10-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812154
1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone
CID 97441338
1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
CID 124802590
(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-N-propan-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 125228619
[(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone
CID 124821294
2-[(1R,11R)-14-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
CID 124802121
[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 133144280
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone?
The IUPAC name of 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone (CID 97441221) is 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone?
The canonical SMILES for 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone is CN1[C@H]2CCN(C(=O)Cc3ccccc3)CC[C@@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone?
The InChIKey is SKPKSTQZRJWCPS-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-22-17-11-13-23(21(24)15-16-7-3-2-4-8-16)14-12-18(17)27-19-9-5-6-10-20(19)28(22,25)26/h2-10,17-18H,11-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone?
1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone has a molecular weight of 400.50 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone is sourced from PubChem (CID 97441221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).