(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one

C18H15ClFNO2 — CID 138971282

IUPAC(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
SMILESO=C1O[C@H](c2ccc(Cl)cc2)C[C@@H]2c3ccc(F)cc3CCN12
InChIInChI=1S/C18H15ClFNO2/c19-13-3-1-11(2-4-13)17-10-16-15-6-5-14(20)9-12(15)7-8-21(16)18(22)23-17/h1-6,9,16-17H,7-8,10H2/t16-,17+/m1/s1
InChIKeyJUVDPXKMHYWTDQ-SJORKVTESA-N
MW331.77 g/mol
LogP4.66
Rot. Bonds1

About (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one

(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one (PubChem CID 138971282) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one.

Molecular Properties

Compound Name(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
PubChem CID138971282
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Name(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
SMILESO=C1O[C@H](c2ccc(Cl)cc2)C[C@@H]2c3ccc(F)cc3CCN12
InChIInChI=1S/C18H15ClFNO2/c19-13-3-1-11(2-4-13)17-10-16-15-6-5-14(20)9-12(15)7-8-21(16)18(22)23-17/h1-6,9,16-17H,7-8,10H2/t16-,17+/m1/s1
InChIKeyJUVDPXKMHYWTDQ-SJORKVTESA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one?
The IUPAC name of (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one (CID 138971282) is (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one.
What is the SMILES notation for (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one?
The canonical SMILES for (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one is O=C1O[C@H](c2ccc(Cl)cc2)C[C@@H]2c3ccc(F)cc3CCN12.
What is the InChIKey of (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one?
The InChIKey is JUVDPXKMHYWTDQ-SJORKVTESA-N. The full InChI is InChI=1S/C18H15ClFNO2/c19-13-3-1-11(2-4-13)17-10-16-15-6-5-14(20)9-12(15)7-8-21(16)18(22)23-17/h1-6,9,16-17H,7-8,10H2/t16-,17+/m1/s1.
What are the key properties of (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one?
(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one has a molecular weight of 331.77 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one is sourced from PubChem (CID 138971282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).