(3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone

C17H19ClN4O3 — CID 167852788

IUPAC(3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCN(c3cccnn3)CC2)cc(Cl)c1O
InChIInChI=1S/C17H19ClN4O3/c1-25-14-11-12(10-13(18)16(14)23)17(24)22-7-3-6-21(8-9-22)15-4-2-5-19-20-15/h2,4-5,10-11,23H,3,6-9H2,1H3
InChIKeyCPMYSLHBIIRLTR-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.20
Rot. Bonds3

About (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone

(3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone (PubChem CID 167852788) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
PubChem CID167852788
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name(3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCN(c3cccnn3)CC2)cc(Cl)c1O
InChIInChI=1S/C17H19ClN4O3/c1-25-14-11-12(10-13(18)16(14)23)17(24)22-7-3-6-21(8-9-22)15-4-2-5-19-20-15/h2,4-5,10-11,23H,3,6-9H2,1H3
InChIKeyCPMYSLHBIIRLTR-UHFFFAOYSA-N
XLogP2.20
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

(2,6-dimethoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060283
(4-methylphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060278
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 138387802
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 122335043
(4-fluorophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060430
(4-amino-3,5-dichlorophenyl)-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 11589015
(3-aminophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 119873679
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906
(4-propan-2-yloxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060380
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628505
(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86905086

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone (CID 167852788) is (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone is COc1cc(C(=O)N2CCCN(c3cccnn3)CC2)cc(Cl)c1O.
What is the InChIKey of (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is CPMYSLHBIIRLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-25-14-11-12(10-13(18)16(14)23)17(24)22-7-3-6-21(8-9-22)15-4-2-5-19-20-15/h2,4-5,10-11,23H,3,6-9H2,1H3.
What are the key properties of (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
(3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 362.82 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxy-5-methoxyphenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 167852788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).