(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

C16H21NO — CID 71398192

IUPAC(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCN1CC[C@]2(c3ccccc3)CC(=O)CC[C@H]2C1
InChIInChI=1S/C16H21NO/c1-17-10-9-16(13-5-3-2-4-6-13)11-15(18)8-7-14(16)12-17/h2-6,14H,7-12H2,1H3/t14-,16+/m0/s1
InChIKeyFFBSKTNIGLGNQP-GOEBONIOSA-N
MW243.35 g/mol
LogP2.63
Rot. Bonds1

About (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 71398192) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID71398192
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCN1CC[C@]2(c3ccccc3)CC(=O)CC[C@H]2C1
InChIInChI=1S/C16H21NO/c1-17-10-9-16(13-5-3-2-4-6-13)11-15(18)8-7-14(16)12-17/h2-6,14H,7-12H2,1H3/t14-,16+/m0/s1
InChIKeyFFBSKTNIGLGNQP-GOEBONIOSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 71398192) is (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is CN1CC[C@]2(c3ccccc3)CC(=O)CC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is FFBSKTNIGLGNQP-GOEBONIOSA-N. The full InChI is InChI=1S/C16H21NO/c1-17-10-9-16(13-5-3-2-4-6-13)11-15(18)8-7-14(16)12-17/h2-6,14H,7-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 243.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 71398192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).