(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one

C21H21N3OS — CID 88858836

IUPAC(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)ccc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H21N3OS/c1-12-23-16(11-26-12)14-8-6-13-7-9-17-20(2,3)19(25)15(22-5)10-21(17,4)18(13)24-14/h6,8,10-11,17H,7,9H2,1-4H3/t17-,21-/m0/s1
InChIKeyHXAVBKABMKRAEU-UWJYYQICSA-N
MW363.49 g/mol
LogP4.75
Rot. Bonds1

About (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one

(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one (PubChem CID 88858836) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one.

Molecular Properties

Compound Name(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one
PubChem CID88858836
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)ccc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H21N3OS/c1-12-23-16(11-26-12)14-8-6-13-7-9-17-20(2,3)19(25)15(22-5)10-21(17,4)18(13)24-14/h6,8,10-11,17H,7,9H2,1-4H3/t17-,21-/m0/s1
InChIKeyHXAVBKABMKRAEU-UWJYYQICSA-N
XLogP4.75
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The IUPAC name of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one (CID 88858836) is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one.
What is the SMILES notation for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The canonical SMILES for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)ccc3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The InChIKey is HXAVBKABMKRAEU-UWJYYQICSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-12-23-16(11-26-12)14-8-6-13-7-9-17-20(2,3)19(25)15(22-5)10-21(17,4)18(13)24-14/h6,8,10-11,17H,7,9H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one has a molecular weight of 363.49 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one is sourced from PubChem (CID 88858836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).