N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide

C26H28FN5O2 — CID 42833239

IUPACN-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
SMILESCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H28FN5O2/c1-2-30(26(34)21-10-6-11-22(27)18-21)19-25(33)32-15-7-14-31(16-17-32)24-13-12-23(28-29-24)20-8-4-3-5-9-20/h3-6,8-13,18H,2,7,14-17,19H2,1H3
InChIKeyMZCKCTFUOHPTGH-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.48
Rot. Bonds6

About N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide

N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (PubChem CID 42833239) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
PubChem CID42833239
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
SMILESCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H28FN5O2/c1-2-30(26(34)21-10-6-11-22(27)18-21)19-25(33)32-15-7-14-31(16-17-32)24-13-12-23(28-29-24)20-8-4-3-5-9-20/h3-6,8-13,18H,2,7,14-17,19H2,1H3
InChIKeyMZCKCTFUOHPTGH-UHFFFAOYSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 93156956
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000554
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46002611
N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832757
N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158129
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46000475
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide
CID 46002028
N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156632
3-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42833906
N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156658
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 93157382
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000551

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?
The IUPAC name of N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (CID 42833239) is N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.
What is the SMILES notation for N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?
The canonical SMILES for N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?
The InChIKey is MZCKCTFUOHPTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-2-30(26(34)21-10-6-11-22(27)18-21)19-25(33)32-15-7-14-31(16-17-32)24-13-12-23(28-29-24)20-8-4-3-5-9-20/h3-6,8-13,18H,2,7,14-17,19H2,1H3.
What are the key properties of N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?
N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide has a molecular weight of 461.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is sourced from PubChem (CID 42833239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).