N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C22H23FN4O2 — CID 97133567

IUPACN-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NC[C@@H]2CCN(c3ccccc3F)C2)c(=O)c2ccccc12
InChIInChI=1S/C22H23FN4O2/c1-15-17-6-2-3-7-18(17)22(29)27(25-15)14-21(28)24-12-16-10-11-26(13-16)20-9-5-4-8-19(20)23/h2-9,16H,10-14H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyVKBCXWXPJSQSEQ-INIZCTEOSA-N
MW394.45 g/mol
LogP2.49
Rot. Bonds5

About N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 97133567) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID97133567
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NC[C@@H]2CCN(c3ccccc3F)C2)c(=O)c2ccccc12
InChIInChI=1S/C22H23FN4O2/c1-15-17-6-2-3-7-18(17)22(29)27(25-15)14-21(28)24-12-16-10-11-26(13-16)20-9-5-4-8-19(20)23/h2-9,16H,10-14H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyVKBCXWXPJSQSEQ-INIZCTEOSA-N
XLogP2.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methyl-1-oxophthalazin-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55652171
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 139004673
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-hydroxypropanamide
CID 91790346
N-(2-cyclopentyl-2-hydroxyethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 111426350
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 94096617
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 125143348
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91791304
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792763
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 86965656
N-[2-(azepan-1-yl)phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 38283424
N-cyclooctyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179223

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 97133567) is N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1nn(CC(=O)NC[C@@H]2CCN(c3ccccc3F)C2)c(=O)c2ccccc12.
What is the InChIKey of N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is VKBCXWXPJSQSEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-17-6-2-3-7-18(17)22(29)27(25-15)14-21(28)24-12-16-10-11-26(13-16)20-9-5-4-8-19(20)23/h2-9,16H,10-14H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 394.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 97133567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).