N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide

C30H36ClFN6O2 — CID 46002081

IUPACN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
SMILESCCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H36ClFN6O2/c1-3-35(4-2)18-19-38(30(40)23-10-12-24(32)13-11-23)22-29(39)37-17-7-16-36(20-21-37)28-15-14-27(33-34-28)25-8-5-6-9-26(25)31/h5-6,8-15H,3-4,7,16-22H2,1-2H3
InChIKeyRAQRJYADSCVKTH-UHFFFAOYSA-N
MW567.11 g/mol
LogP4.46
Rot. Bonds10

About N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide (PubChem CID 46002081) has the molecular formula C30H36ClFN6O2 and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
PubChem CID46002081
Molecular FormulaC30H36ClFN6O2
Molecular Weight567.11 g/mol
Exact Mass566.26
IUPAC NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
SMILESCCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H36ClFN6O2/c1-3-35(4-2)18-19-38(30(40)23-10-12-24(32)13-11-23)22-29(39)37-17-7-16-36(20-21-37)28-15-14-27(33-34-28)25-8-5-6-9-26(25)31/h5-6,8-15H,3-4,7,16-22H2,1-2H3
InChIKeyRAQRJYADSCVKTH-UHFFFAOYSA-N
XLogP4.46
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 42834151
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide
CID 46002028
N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42835201
4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 46001975
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide
CID 42834233
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-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98414595
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42833372
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 98435449
N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 42833239
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000551
4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylbenzamide
CID 46147705

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide (CID 46002081) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide is CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide?
The InChIKey is RAQRJYADSCVKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O2/c1-3-35(4-2)18-19-38(30(40)23-10-12-24(32)13-11-23)22-29(39)37-17-7-16-36(20-21-37)28-15-14-27(33-34-28)25-8-5-6-9-26(25)31/h5-6,8-15H,3-4,7,16-22H2,1-2H3.
What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide?
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide has a molecular weight of 567.11 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 46002081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).