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

C31H39FN6O3 — CID 42835201

IUPACN-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H39FN6O3/c1-4-35(5-2)19-20-38(31(40)25-9-13-27(41-3)14-10-25)23-30(39)37-18-6-17-36(21-22-37)29-16-15-28(33-34-29)24-7-11-26(32)12-8-24/h7-16H,4-6,17-23H2,1-3H3
InChIKeyFCAZSEJDKNSKNV-UHFFFAOYSA-N
MW562.69 g/mol
LogP3.81
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 42835201) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
PubChem CID42835201
Molecular FormulaC31H39FN6O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC NameN-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H39FN6O3/c1-4-35(5-2)19-20-38(31(40)25-9-13-27(41-3)14-10-25)23-30(39)37-18-6-17-36(21-22-37)29-16-15-28(33-34-29)24-7-11-26(32)12-8-24/h7-16H,4-6,17-23H2,1-3H3
InChIKeyFCAZSEJDKNSKNV-UHFFFAOYSA-N
XLogP3.81
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42833198
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42833883
N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46001357
4-fluoro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42831842
N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46001373
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000551
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46002611
N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 42835214
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
CID 46002081
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42833372
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 42834151
N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42833891

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide (CID 42835201) is N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide is CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is FCAZSEJDKNSKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-4-35(5-2)19-20-38(31(40)25-9-13-27(41-3)14-10-25)23-30(39)37-18-6-17-36(21-22-37)29-16-15-28(33-34-29)24-7-11-26(32)12-8-24/h7-16H,4-6,17-23H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide?
N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 562.69 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 42835201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).