methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate

C20H16BrFN2O5 — CID 10050019

IUPACmethyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H16BrFN2O5/c1-29-20(28)23-17(25)9-15-13-4-2-3-5-14(13)18(26)24(19(15)27)10-11-6-7-12(21)8-16(11)22/h2-8,15H,9-10H2,1H3,(H,23,25,28)
InChIKeyXRFPLHDCQNIGDZ-UHFFFAOYSA-N
MW463.26 g/mol
LogP3.13
Rot. Bonds4

About methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate

methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate (PubChem CID 10050019) has the molecular formula C20H16BrFN2O5 and a molecular weight of 463.26 g/mol. Its IUPAC name is methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate
PubChem CID10050019
Molecular FormulaC20H16BrFN2O5
Molecular Weight463.26 g/mol
Exact Mass462.02
IUPAC Namemethyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H16BrFN2O5/c1-29-20(28)23-17(25)9-15-13-4-2-3-5-14(13)18(26)24(19(15)27)10-11-6-7-12(21)8-16(11)22/h2-8,15H,9-10H2,1H3,(H,23,25,28)
InChIKeyXRFPLHDCQNIGDZ-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Minalrestat
CID 190816
(R)-minalrestat
CID 447950
2-[(4-Bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11743455
2-[(4-Bromo-2-fluorophenyl)methyl]-5-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10049357
[2-(4-Bromo-2-fluoro-benzyl)-6-fluoro-1,3-dioxo-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid
CID 10342270
(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10410475
(4S)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10456350
2-[(4-Bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10456351
2-[(4-Bromo-2-fluorophenyl)methyl]-7-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10478868
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11743454
7-bromo-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 67984678
2-[(4-Bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10476811

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate?
The IUPAC name of methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate (CID 10050019) is methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate is COC(=O)NC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate?
The InChIKey is XRFPLHDCQNIGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O5/c1-29-20(28)23-17(25)9-15-13-4-2-3-5-14(13)18(26)24(19(15)27)10-11-6-7-12(21)8-16(11)22/h2-8,15H,9-10H2,1H3,(H,23,25,28).
What are the key properties of methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate?
methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate has a molecular weight of 463.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate is sourced from PubChem (CID 10050019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).