(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H13ClNO3- — CID 2393598

IUPAC(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)16(20)19-10-12-6-2-1-5-11(12)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)/p-1/t15-/m1/s1
InChIKeyBBVPTOVGZUPXIX-OAHLLOKOSA-M
MW314.75 g/mol
LogP1.66
Rot. Bonds2

About (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2393598) has the molecular formula C17H13ClNO3- and a molecular weight of 314.75 g/mol. Its IUPAC name is (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2393598
Molecular FormulaC17H13ClNO3-
Molecular Weight314.75 g/mol
Exact Mass314.06
IUPAC Name(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)16(20)19-10-12-6-2-1-5-11(12)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)/p-1/t15-/m1/s1
InChIKeyBBVPTOVGZUPXIX-OAHLLOKOSA-M
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307
(3S)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608308
2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166353180
(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484122
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 134143766

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2393598) is (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C([O-])[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl.
What is the InChIKey of (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BBVPTOVGZUPXIX-OAHLLOKOSA-M. The full InChI is InChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)16(20)19-10-12-6-2-1-5-11(12)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)/p-1/t15-/m1/s1.
What are the key properties of (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 314.75 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2393598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).