2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide

C19H22ClN3O3 — CID 18438628

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-c2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C19H22ClN3O3/c20-15-8-7-13(16-9-10-17(24)23-22-16)11-14(15)19(26)21-18(25)12-5-3-1-2-4-6-12/h7-12,18,25H,1-6H2,(H,21,26)(H,23,24)
InChIKeyZUAOSTXGMUIBLB-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide (PubChem CID 18438628) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide
PubChem CID18438628
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-c2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C19H22ClN3O3/c20-15-8-7-13(16-9-10-17(24)23-22-16)11-14(15)19(26)21-18(25)12-5-3-1-2-4-6-12/h7-12,18,25H,1-6H2,(H,21,26)(H,23,24)
InChIKeyZUAOSTXGMUIBLB-UHFFFAOYSA-N
XLogP3.11
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide (CID 18438628) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-c2ccc(=O)[nH]n2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide?
The InChIKey is ZUAOSTXGMUIBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c20-15-8-7-13(16-9-10-17(24)23-22-16)11-14(15)19(26)21-18(25)12-5-3-1-2-4-6-12/h7-12,18,25H,1-6H2,(H,21,26)(H,23,24).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide has a molecular weight of 375.86 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide is sourced from PubChem (CID 18438628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).