(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C18H28N2O3S — CID 124812493

IUPAC(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCC(C)CCN1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C18H28N2O3S/c1-14(2)8-11-20-12-9-15-16(10-13-20)23-17-6-4-5-7-18(17)24(21,22)19(15)3/h4-7,14-16H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyWEHHOVYIXQQYHD-HZPDHXFCSA-N
MW352.50 g/mol
LogP2.58
Rot. Bonds3

About (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 124812493) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID124812493
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCC(C)CCN1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C18H28N2O3S/c1-14(2)8-11-20-12-9-15-16(10-13-20)23-17-6-4-5-7-18(17)24(21,22)19(15)3/h4-7,14-16H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyWEHHOVYIXQQYHD-HZPDHXFCSA-N
XLogP2.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide with MolForge

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Related Compounds

(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
methyl 2-[(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]acetate
CID 124825977
(1R,11R)-10-(3-methylbutyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124825842
(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)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124796362
(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 171673058
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
(1R,11R)-14-[(4-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124811752
(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441288
[(1S,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
CID 125233715
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]-4-methylpentan-1-one
CID 124807961
(1R,11R)-14-[(2-fluorophenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124823882

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 124812493) is (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is CC(C)CCN1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2C.
What is the InChIKey of (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is WEHHOVYIXQQYHD-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14(2)8-11-20-12-9-15-16(10-13-20)23-17-6-4-5-7-18(17)24(21,22)19(15)3/h4-7,14-16H,8-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 352.50 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 124812493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).