2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

C15H16ClN3O — CID 45484673

IUPAC2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C15H16ClN3O/c16-13-3-1-11(2-4-13)10-19-15(20)9-12-5-7-17-8-6-14(12)18-19/h1-4,9,17H,5-8,10H2
InChIKeyLWPSLEWEHKQGCG-UHFFFAOYSA-N
MW289.77 g/mol
LogP1.63
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (PubChem CID 45484673) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
PubChem CID45484673
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C15H16ClN3O/c16-13-3-1-11(2-4-13)10-19-15(20)9-12-5-7-17-8-6-14(12)18-19/h1-4,9,17H,5-8,10H2
InChIKeyLWPSLEWEHKQGCG-UHFFFAOYSA-N
XLogP1.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(4-chlorobenzyl)-6-phenyl-3(2H)-pyridazinone
CID 1472475
4-chloro-5-[(4-chlorobenzyl)amino]-3(2H)-pyridazinone
CID 734447
N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 3240872
3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-(1-phenylethyl)propanamide
CID 5046315
N-[(4-chlorophenyl)methyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 16031381
2-benzyl-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 44622848
2-(2-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484661
2-(3-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484662
2-(4-(trifluoromethyl)benzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484682
N-(2-chlorobenzyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]acetamide
CID 4423409
N-butyl-3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]propanamide
CID 5046316
3-[3-(4-Chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-YL]-N-(2-phenylethyl)propanamide
CID 3611297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (CID 45484673) is 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is O=c1cc2c(nn1Cc1ccc(Cl)cc1)CCNCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The InChIKey is LWPSLEWEHKQGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-13-3-1-11(2-4-13)10-19-15(20)9-12-5-7-17-8-6-14(12)18-19/h1-4,9,17H,5-8,10H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one has a molecular weight of 289.77 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is sourced from PubChem (CID 45484673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).