(4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine

C17H24N2O3S — CID 90307393

IUPAC(4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine
SMILESCC1=N[C@]2(C)c3cc(N)ccc3O[C@@H](C)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C17H24N2O3S/c1-10-8-15-17(5,13-9-12(18)6-7-14(13)22-10)19-11(2)16(3,4)23(15,20)21/h6-7,9-10,15H,8,18H2,1-5H3/t10-,15+,17+/m0/s1
InChIKeyYIFSCQCUOQDRDG-UDTVLSCZSA-N
MW336.46 g/mol
LogP2.69
Rot. Bonds

About (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine

(4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine (PubChem CID 90307393) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine.

Molecular Properties

Compound Name(4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine
PubChem CID90307393
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine
SMILESCC1=N[C@]2(C)c3cc(N)ccc3O[C@@H](C)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C17H24N2O3S/c1-10-8-15-17(5,13-9-12(18)6-7-14(13)22-10)19-11(2)16(3,4)23(15,20)21/h6-7,9-10,15H,8,18H2,1-5H3/t10-,15+,17+/m0/s1
InChIKeyYIFSCQCUOQDRDG-UDTVLSCZSA-N
XLogP2.69
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine?
The IUPAC name of (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine (CID 90307393) is (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine.
What is the SMILES notation for (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine?
The canonical SMILES for (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine is CC1=N[C@]2(C)c3cc(N)ccc3O[C@@H](C)C[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine?
The InChIKey is YIFSCQCUOQDRDG-UDTVLSCZSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-10-8-15-17(5,13-9-12(18)6-7-14(13)22-10)19-11(2)16(3,4)23(15,20)21/h6-7,9-10,15H,8,18H2,1-5H3/t10-,15+,17+/m0/s1.
What are the key properties of (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine?
(4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine has a molecular weight of 336.46 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,11bR)-2,3,3,6,11b-pentamethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-amine is sourced from PubChem (CID 90307393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).