N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide

C29H34FN5O4 — CID 42833372

IUPACN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H34FN5O4/c1-4-14-35(29(37)21-6-8-22(30)9-7-21)20-28(36)34-16-5-15-33(17-18-34)27-13-12-25(31-32-27)24-11-10-23(38-2)19-26(24)39-3/h6-13,19H,4-5,14-18,20H2,1-3H3
InChIKeyMUDMYRHMBSPHDZ-UHFFFAOYSA-N
MW535.62 g/mol
LogP3.89
Rot. Bonds9

About N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide (PubChem CID 42833372) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
PubChem CID42833372
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H34FN5O4/c1-4-14-35(29(37)21-6-8-22(30)9-7-21)20-28(36)34-16-5-15-33(17-18-34)27-13-12-25(31-32-27)24-11-10-23(38-2)19-26(24)39-3/h6-13,19H,4-5,14-18,20H2,1-3H3
InChIKeyMUDMYRHMBSPHDZ-UHFFFAOYSA-N
XLogP3.89
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42832436
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-propylpropanamide
CID 42833374
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide
CID 98372928
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide
CID 98372926
N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42835201
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-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide
CID 46000836
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 42833931
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-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42833384
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylbutyl)benzamide
CID 46002714
N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 46000822

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide?
The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide (CID 42833372) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide?
The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide is CCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide?
The InChIKey is MUDMYRHMBSPHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-4-14-35(29(37)21-6-8-22(30)9-7-21)20-28(36)34-16-5-15-33(17-18-34)27-13-12-25(31-32-27)24-11-10-23(38-2)19-26(24)39-3/h6-13,19H,4-5,14-18,20H2,1-3H3.
What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide?
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide has a molecular weight of 535.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 42833372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).