N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide

C31H37FN6O3 — CID 42835185

IUPACN-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)Cc1ccccc1)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C31H37FN6O3/c32-27-9-7-26(8-10-27)28-11-12-29(34-33-28)36-13-4-14-37(18-17-36)31(40)24-38(16-15-35-19-21-41-22-20-35)30(39)23-25-5-2-1-3-6-25/h1-3,5-12H,4,13-24H2
InChIKeyRJCWYMBLZPMJQP-UHFFFAOYSA-N
MW560.67 g/mol
LogP2.72
Rot. Bonds9

About N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide

N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide (PubChem CID 42835185) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
PubChem CID42835185
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC NameN-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)Cc1ccccc1)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C31H37FN6O3/c32-27-9-7-26(8-10-27)28-11-12-29(34-33-28)36-13-4-14-37(18-17-36)31(40)24-38(16-15-35-19-21-41-22-20-35)30(39)23-25-5-2-1-3-6-25/h1-3,5-12H,4,13-24H2
InChIKeyRJCWYMBLZPMJQP-UHFFFAOYSA-N
XLogP2.72
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 46002572
N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 46002565
2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 46002569
1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 83281834
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 46000562
N-(cyclopropylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]-2-phenylacetamide
CID 46006208
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42832811
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-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42835187
1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea
CID 42834269
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
The IUPAC name of N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide (CID 42835185) is N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide.
What is the SMILES notation for N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
The canonical SMILES for N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide is O=C(CN(CCN1CCOCC1)C(=O)Cc1ccccc1)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
The InChIKey is RJCWYMBLZPMJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c32-27-9-7-26(8-10-27)28-11-12-29(34-33-28)36-13-4-14-37(18-17-36)31(40)24-38(16-15-35-19-21-41-22-20-35)30(39)23-25-5-2-1-3-6-25/h1-3,5-12H,4,13-24H2.
What are the key properties of N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide has a molecular weight of 560.67 g/mol, XLogP of 2.72, 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-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide is sourced from PubChem (CID 42835185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).