N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C31H28Cl2FN5O2 — CID 42835187

IUPACN-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C31H28Cl2FN5O2/c32-24-9-12-26(27(33)19-24)31(41)39(20-22-5-2-1-3-6-22)21-30(40)38-16-4-15-37(17-18-38)29-14-13-28(35-36-29)23-7-10-25(34)11-8-23/h1-3,5-14,19H,4,15-18,20-21H2
InChIKeyDBCCDINTMXMUFW-UHFFFAOYSA-N
MW592.50 g/mol
LogP5.97
Rot. Bonds7

About N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 42835187) has the molecular formula C31H28Cl2FN5O2 and a molecular weight of 592.50 g/mol. Its IUPAC name is N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID42835187
Molecular FormulaC31H28Cl2FN5O2
Molecular Weight592.50 g/mol
Exact Mass591.16
IUPAC NameN-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C31H28Cl2FN5O2/c32-24-9-12-26(27(33)19-24)31(41)39(20-22-5-2-1-3-6-22)21-30(40)38-16-4-15-37(17-18-38)29-14-13-28(35-36-29)23-7-10-25(34)11-8-23/h1-3,5-14,19H,4,15-18,20-21H2
InChIKeyDBCCDINTMXMUFW-UHFFFAOYSA-N
XLogP5.97
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000554
2,4-dichloro-N-(cyclopropylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 83278599
N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42832331
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-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000551
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
2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
CID 46148673
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-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832758
N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 83273253
2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833983
N-ethyl-2-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42833200

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 42835187) is N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is O=C(CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is DBCCDINTMXMUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2FN5O2/c32-24-9-12-26(27(33)19-24)31(41)39(20-22-5-2-1-3-6-22)21-30(40)38-16-4-15-37(17-18-38)29-14-13-28(35-36-29)23-7-10-25(34)11-8-23/h1-3,5-14,19H,4,15-18,20-21H2.
What are the key properties of N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 592.50 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4-dichloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42835187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).