methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate

C17H13ClN2O3 — CID 134913400

IUPACmethyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate
SMILESCOC(=O)Nn1c(-c2ccc(Cl)cc2)cc2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O3/c1-23-17(22)19-20-15(11-6-8-13(18)9-7-11)10-12-4-2-3-5-14(12)16(20)21/h2-10H,1H3,(H,19,22)
InChIKeyNELNBJYLUFLRQQ-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.63
Rot. Bonds2

About methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate

methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate (PubChem CID 134913400) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate
PubChem CID134913400
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Namemethyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate
SMILESCOC(=O)Nn1c(-c2ccc(Cl)cc2)cc2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O3/c1-23-17(22)19-20-15(11-6-8-13(18)9-7-11)10-12-4-2-3-5-14(12)16(20)21/h2-10H,1H3,(H,19,22)
InChIKeyNELNBJYLUFLRQQ-UHFFFAOYSA-N
XLogP3.63
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-2-methylisoquinolin-1-one
CID 1233900
methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate
CID 131843858
6-chloro-2-methyl-3-phenylisoquinolin-1-one
CID 12931129
3-(4-chlorophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
CID 164511180
3-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23909571
5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline
CID 71723863
2-[1-(4-chlorophenyl)-3-(methoxymethyl)naphthalen-2-yl]acetic acid
CID 129163524
N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]-4-ethylbenzamide
CID 23740001
3-phenyl-2-propylisoquinolin-1-one
CID 102338692
4-chloro-N-[2-(3-methoxyphenyl)-4-oxoquinazolin-1-ium-3-yl]benzamide
CID 78577592
methyl 7-chlorophenanthrene-9-carboxylate
CID 10730795
ethyl 2-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
CID 23794369

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate?
The IUPAC name of methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate (CID 134913400) is methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate?
The canonical SMILES for methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate is COC(=O)Nn1c(-c2ccc(Cl)cc2)cc2ccccc2c1=O.
What is the InChIKey of methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate?
The InChIKey is NELNBJYLUFLRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-23-17(22)19-20-15(11-6-8-13(18)9-7-11)10-12-4-2-3-5-14(12)16(20)21/h2-10H,1H3,(H,19,22).
What are the key properties of methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate?
methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate has a molecular weight of 328.76 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(4-chlorophenyl)-1-oxoisoquinolin-2-yl]carbamate is sourced from PubChem (CID 134913400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).