methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate

C18H17BrFNO4 — CID 16720031

IUPACmethyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate
SMILESCOC(=O)N(CCc1ccccc1F)Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H17BrFNO4/c1-23-18(22)21(7-6-12-4-2-3-5-15(12)20)10-13-8-16-17(9-14(13)19)25-11-24-16/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyCCQRNKRPHRNKAQ-UHFFFAOYSA-N
MW410.24 g/mol
LogP4.13
Rot. Bonds5

About methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate

methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate (PubChem CID 16720031) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate
PubChem CID16720031
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Namemethyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate
SMILESCOC(=O)N(CCc1ccccc1F)Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H17BrFNO4/c1-23-18(22)21(7-6-12-4-2-3-5-15(12)20)10-13-8-16-17(9-14(13)19)25-11-24-16/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyCCQRNKRPHRNKAQ-UHFFFAOYSA-N
XLogP4.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate?
The IUPAC name of methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate (CID 16720031) is methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate?
The canonical SMILES for methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate is COC(=O)N(CCc1ccccc1F)Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate?
The InChIKey is CCQRNKRPHRNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO4/c1-23-18(22)21(7-6-12-4-2-3-5-15(12)20)10-13-8-16-17(9-14(13)19)25-11-24-16/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate?
methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate has a molecular weight of 410.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 16720031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).