(13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C17H13BrClNO — CID 167312456

IUPAC(13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESO=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12
InChIInChI=1S/C17H13BrClNO/c18-14-9-13-11(7-15(14)19)8-16-12-4-2-1-3-10(12)5-6-20(16)17(13)21/h1-4,7,9,16H,5-6,8H2/t16-/m0/s1
InChIKeyKMFMHNWLVDMGHT-INIZCTEOSA-N
MW362.65 g/mol
LogP4.40
Rot. Bonds

About (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 167312456) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name(13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID167312456
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC Name(13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESO=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12
InChIInChI=1S/C17H13BrClNO/c18-14-9-13-11(7-15(14)19)8-16-12-4-2-1-3-10(12)5-6-20(16)17(13)21/h1-4,7,9,16H,5-6,8H2/t16-/m0/s1
InChIKeyKMFMHNWLVDMGHT-INIZCTEOSA-N
XLogP4.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 167312456) is (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is O=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12.
What is the InChIKey of (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is KMFMHNWLVDMGHT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13BrClNO/c18-14-9-13-11(7-15(14)19)8-16-12-4-2-1-3-10(12)5-6-20(16)17(13)21/h1-4,7,9,16H,5-6,8H2/t16-/m0/s1.
What are the key properties of (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
(13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 362.65 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-10-bromo-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 167312456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).