methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

C18H16ClNO3 — CID 68508040

IUPACmethyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3/c1-23-18(22)13-7-6-12-8-9-20(11-14(12)10-13)17(21)15-4-2-3-5-16(15)19/h2-7,10H,8-9,11H2,1H3
InChIKeyAREGICHPZWQIER-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.33
Rot. Bonds2

About methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 68508040) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID68508040
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Namemethyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3/c1-23-18(22)13-7-6-12-8-9-20(11-14(12)10-13)17(21)15-4-2-3-5-16(15)19/h2-7,10H,8-9,11H2,1H3
InChIKeyAREGICHPZWQIER-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123253420
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
(3-amino-2-chlorophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115930372
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106860424
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82809173
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 68508040) is methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1)CN(C(=O)c1ccccc1Cl)CC2.
What is the InChIKey of methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is AREGICHPZWQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-23-18(22)13-7-6-12-8-9-20(11-14(12)10-13)17(21)15-4-2-3-5-16(15)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 329.78 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 68508040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).