[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid

C22H22F2N4O3 — CID 155346315

IUPAC[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCCCN(c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H22F2N4O3/c1-26(22(30)31)15-6-4-5-11-27(13-15)20-16-7-2-3-8-17(16)21(29)28(25-20)19-10-9-14(23)12-18(19)24/h2-3,7-10,12,15H,4-6,11,13H2,1H3,(H,30,31)
InChIKeyQKQYECXQBJETNW-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.63
Rot. Bonds3

About [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid

[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid (PubChem CID 155346315) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid
PubChem CID155346315
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCCCN(c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H22F2N4O3/c1-26(22(30)31)15-6-4-5-11-27(13-15)20-16-7-2-3-8-17(16)21(29)28(25-20)19-10-9-14(23)12-18(19)24/h2-3,7-10,12,15H,4-6,11,13H2,1H3,(H,30,31)
InChIKeyQKQYECXQBJETNW-UHFFFAOYSA-N
XLogP3.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate
CID 155730879
1-[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]piperidin-3-yl]cyclopropane-1-carboxylic acid
CID 155346075
tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate
CID 86777153
2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine
CID 162517161
2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid
CID 175551193
[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
CID 174212658
1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid
CID 155346173
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166603435
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylcyclobutanecarboxamide
CID 166606135
2-(2,4-difluorophenyl)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one
CID 23987235
2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-N-(2-hydroxyethyl)-2-methyl-N-phenylpropanamide
CID 175551215
4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
CID 110192765

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid (CID 155346315) is [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid is CN(C(=O)O)C1CCCCN(c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)C1.
What is the InChIKey of [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid?
The InChIKey is QKQYECXQBJETNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-26(22(30)31)15-6-4-5-11-27(13-15)20-16-7-2-3-8-17(16)21(29)28(25-20)19-10-9-14(23)12-18(19)24/h2-3,7-10,12,15H,4-6,11,13H2,1H3,(H,30,31).
What are the key properties of [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid?
[1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid has a molecular weight of 428.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-methylcarbamic acid is sourced from PubChem (CID 155346315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).