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

C33H32FN5O5 — CID 42833891

IUPACN-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)c4ccc5c(c4)OCO5)CC3)nn2)cc1
InChIInChI=1S/C33H32FN5O5/c1-42-27-10-5-24(6-11-27)28-12-14-31(36-35-28)37-15-2-16-38(18-17-37)32(40)21-39(20-23-3-8-26(34)9-4-23)33(41)25-7-13-29-30(19-25)44-22-43-29/h3-14,19H,2,15-18,20-22H2,1H3
InChIKeyNJZQMWCSJMMBOU-UHFFFAOYSA-N
MW597.65 g/mol
LogP4.40
Rot. Bonds8

About 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

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 (PubChem CID 42833891) has the molecular formula C33H32FN5O5 and a molecular weight of 597.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42833891
Molecular FormulaC33H32FN5O5
Molecular Weight597.65 g/mol
Exact Mass597.24
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)c4ccc5c(c4)OCO5)CC3)nn2)cc1
InChIInChI=1S/C33H32FN5O5/c1-42-27-10-5-24(6-11-27)28-12-14-31(36-35-28)37-15-2-16-38(18-17-37)32(40)21-39(20-23-3-8-26(34)9-4-23)33(41)25-7-13-29-30(19-25)44-22-43-29/h3-14,19H,2,15-18,20-22H2,1H3
InChIKeyNJZQMWCSJMMBOU-UHFFFAOYSA-N
XLogP4.40
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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]piperazin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42833198
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 46001579
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-[2-(diethylamino)ethyl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42835201
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-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833338
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46002611
4-fluoro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42831842
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)c4ccc5c(c4)OCO5)CC3)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is NJZQMWCSJMMBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O5/c1-42-27-10-5-24(6-11-27)28-12-14-31(36-35-28)37-15-2-16-38(18-17-37)32(40)21-39(20-23-3-8-26(34)9-4-23)33(41)25-7-13-29-30(19-25)44-22-43-29/h3-14,19H,2,15-18,20-22H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 597.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42833891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).