N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C33H34FN5O4 — CID 42833883

IUPACN-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N2CCCN(c3ccc(-c4ccc(OC)cc4)nn3)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C33H34FN5O4/c1-42-28-12-6-25(7-13-28)30-16-17-31(36-35-30)37-18-3-19-38(21-20-37)32(40)23-39(22-24-4-10-27(34)11-5-24)33(41)26-8-14-29(43-2)15-9-26/h4-17H,3,18-23H2,1-2H3
InChIKeyQYJVVVIOOUNGEW-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.68
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 42833883) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID42833883
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N2CCCN(c3ccc(-c4ccc(OC)cc4)nn3)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C33H34FN5O4/c1-42-28-12-6-25(7-13-28)30-16-17-31(36-35-30)37-18-3-19-38(21-20-37)32(40)23-39(22-24-4-10-27(34)11-5-24)33(41)26-8-14-29(43-2)15-9-26/h4-17H,3,18-23H2,1-2H3
InChIKeyQYJVVVIOOUNGEW-UHFFFAOYSA-N
XLogP4.68
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46001373
1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea
CID 42834039
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42833198
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-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 46001579
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
4-fluoro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42831842
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833338
N-benzyl-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 46147115
4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147421

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 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) is N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is COc1ccc(C(=O)N(CC(=O)N2CCCN(c3ccc(-c4ccc(OC)cc4)nn3)CC2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is QYJVVVIOOUNGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-42-28-12-6-25(7-13-28)30-16-17-31(36-35-30)37-18-3-19-38(21-20-37)32(40)23-39(22-24-4-10-27(34)11-5-24)33(41)26-8-14-29(43-2)15-9-26/h4-17H,3,18-23H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 583.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42833883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).