(11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine

C18H27N3O2S — CID 160882900

IUPAC(11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine
SMILESC=S1(=O)C2CCOc3ccc(CCCC)cc3[C@@]2(C)N=C(N)N1C
InChIInChI=1S/C18H27N3O2S/c1-5-6-7-13-8-9-15-14(12-13)18(2)16(10-11-23-15)24(4,22)21(3)17(19)20-18/h8-9,12,16H,4-7,10-11H2,1-3H3,(H2,19,20)/t16?,18-,24?/m1/s1
InChIKeyKRHGQAPNAWHHDL-COYKAVQBSA-N
MW349.50 g/mol
LogP2.29
Rot. Bonds3

About (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine

(11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine (PubChem CID 160882900) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine.

Molecular Properties

Compound Name(11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine
PubChem CID160882900
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine
SMILESC=S1(=O)C2CCOc3ccc(CCCC)cc3[C@@]2(C)N=C(N)N1C
InChIInChI=1S/C18H27N3O2S/c1-5-6-7-13-8-9-15-14(12-13)18(2)16(10-11-23-15)24(4,22)21(3)17(19)20-18/h8-9,12,16H,4-7,10-11H2,1-3H3,(H2,19,20)/t16?,18-,24?/m1/s1
InChIKeyKRHGQAPNAWHHDL-COYKAVQBSA-N
XLogP2.29
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine with MolForge

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Related Compounds

2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(3,5-difluoro-2-pyridinyl)ethanone
CID 157476956
2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone
CID 147780016
3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
N-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 121264053
N-[(11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 130384112
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
CID 130365603
6-butylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one
CID 20575257
6-butyl-2,3-dihydrochromen-4-one
CID 66595033
6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
CID 102445384
10-N-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 123203192
7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 113322711
5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
CID 140897963

Frequently Asked Questions

What is the IUPAC name of (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine?
The IUPAC name of (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine (CID 160882900) is (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine.
What is the SMILES notation for (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine?
The canonical SMILES for (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine is C=S1(=O)C2CCOc3ccc(CCCC)cc3[C@@]2(C)N=C(N)N1C.
What is the InChIKey of (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine?
The InChIKey is KRHGQAPNAWHHDL-COYKAVQBSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-5-6-7-13-8-9-15-14(12-13)18(2)16(10-11-23-15)24(4,22)21(3)17(19)20-18/h8-9,12,16H,4-7,10-11H2,1-3H3,(H2,19,20)/t16?,18-,24?/m1/s1.
What are the key properties of (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine?
(11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine has a molecular weight of 349.50 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-10-butyl-3,11b-dimethyl-4-methylidene-4-oxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-2-amine is sourced from PubChem (CID 160882900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).