(10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline

C16H17N — CID 101109296

IUPAC(10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline
SMILESCC1=C[C@]2(C)C(=CC=C3C=NC=C[C@H]32)C(C)=C1
InChIInChI=1S/C16H17N/c1-11-8-12(2)14-5-4-13-10-17-7-6-15(13)16(14,3)9-11/h4-10,15H,1-3H3/t15-,16-/m1/s1
InChIKeyZXJJBTZRHQFBTK-HZPDHXFCSA-N
MW223.32 g/mol
LogP3.98
Rot. Bonds

About (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline

(10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline (PubChem CID 101109296) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline.

Molecular Properties

Compound Name(10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline
PubChem CID101109296
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC Name(10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline
SMILESCC1=C[C@]2(C)C(=CC=C3C=NC=C[C@H]32)C(C)=C1
InChIInChI=1S/C16H17N/c1-11-8-12(2)14-5-4-13-10-17-7-6-15(13)16(14,3)9-11/h4-10,15H,1-3H3/t15-,16-/m1/s1
InChIKeyZXJJBTZRHQFBTK-HZPDHXFCSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline?
The IUPAC name of (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline (CID 101109296) is (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline.
What is the SMILES notation for (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline?
The canonical SMILES for (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline is CC1=C[C@]2(C)C(=CC=C3C=NC=C[C@H]32)C(C)=C1.
What is the InChIKey of (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline?
The InChIKey is ZXJJBTZRHQFBTK-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H17N/c1-11-8-12(2)14-5-4-13-10-17-7-6-15(13)16(14,3)9-11/h4-10,15H,1-3H3/t15-,16-/m1/s1.
What are the key properties of (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline?
(10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline has a molecular weight of 223.32 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS,10bS)-7,9,10a-trimethyl-10bH-benzo[f]isoquinoline is sourced from PubChem (CID 101109296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).