N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide

C18H16BrN3O2 — CID 9369275

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O2/c1-12(14-7-4-5-9-16(14)19)21-17(23)11-22-18(24)15-8-3-2-6-13(15)10-20-22/h2-10,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyKOVZCDBJNCTNFU-LBPRGKRZSA-N
MW386.25 g/mol
LogP3.04
Rot. Bonds4

About N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide

N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 9369275) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
PubChem CID9369275
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O2/c1-12(14-7-4-5-9-16(14)19)21-17(23)11-22-18(24)15-8-3-2-6-13(15)10-20-22/h2-10,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyKOVZCDBJNCTNFU-LBPRGKRZSA-N
XLogP3.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
N-(2-methylpropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369051
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55592695
3-methyl-2-[[2-(1-oxophthalazin-2-yl)acetyl]amino]pentanoic acid
CID 53368322
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 52606481
1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
CID 2224766
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 42949419
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 93242311
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 70746163
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 97131820
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55574790
2-(1-oxophthalazin-2-yl)-N,N-di(propan-2-yl)acetamide
CID 60602382

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide (CID 9369275) is N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide is C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The InChIKey is KOVZCDBJNCTNFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-12(14-7-4-5-9-16(14)19)21-17(23)11-22-18(24)15-8-3-2-6-13(15)10-20-22/h2-10,12H,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 386.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 9369275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).