(5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one

C18H20ClNO3 — CID 7336541

IUPAC(5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C([C@H]2c3ccccc3CCN2C(=O)CCl)=C(O)C1
InChIInChI=1S/C18H20ClNO3/c1-11-8-14(21)17(15(22)9-11)18-13-5-3-2-4-12(13)6-7-20(18)16(23)10-19/h2-5,11,18,21H,6-10H2,1H3/t11-,18+/m0/s1
InChIKeyDLZFWWFSMKJGQL-BBATYDOGSA-N
MW333.81 g/mol
LogP3.16
Rot. Bonds2

About (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one

(5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 7336541) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
PubChem CID7336541
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name(5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C([C@H]2c3ccccc3CCN2C(=O)CCl)=C(O)C1
InChIInChI=1S/C18H20ClNO3/c1-11-8-14(21)17(15(22)9-11)18-13-5-3-2-4-12(13)6-7-20(18)16(23)10-19/h2-5,11,18,21H,6-10H2,1H3/t11-,18+/m0/s1
InChIKeyDLZFWWFSMKJGQL-BBATYDOGSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one (CID 7336541) is (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one is C[C@@H]1CC(=O)C([C@H]2c3ccccc3CCN2C(=O)CCl)=C(O)C1.
What is the InChIKey of (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The InChIKey is DLZFWWFSMKJGQL-BBATYDOGSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-11-8-14(21)17(15(22)9-11)18-13-5-3-2-4-12(13)6-7-20(18)16(23)10-19/h2-5,11,18,21H,6-10H2,1H3/t11-,18+/m0/s1.
What are the key properties of (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
(5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one has a molecular weight of 333.81 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(1R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 7336541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).