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

C18H21N3O — CID 45484700

IUPAC2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(C3CC3)cc1)CCNCC2
InChIInChI=1S/C18H21N3O/c22-18-11-16-7-9-19-10-8-17(16)20-21(18)12-13-1-3-14(4-2-13)15-5-6-15/h1-4,11,15,19H,5-10,12H2
InChIKeyVLISVMDMYXDRIM-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.86
Rot. Bonds3

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

2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (PubChem CID 45484700) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
PubChem CID45484700
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(C3CC3)cc1)CCNCC2
InChIInChI=1S/C18H21N3O/c22-18-11-16-7-9-19-10-8-17(16)20-21(18)12-13-1-3-14(4-2-13)15-5-6-15/h1-4,11,15,19H,5-10,12H2
InChIKeyVLISVMDMYXDRIM-UHFFFAOYSA-N
XLogP1.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The IUPAC name of 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (CID 45484700) is 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.
What is the SMILES notation for 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The canonical SMILES for 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is O=c1cc2c(nn1Cc1ccc(C3CC3)cc1)CCNCC2.
What is the InChIKey of 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The InChIKey is VLISVMDMYXDRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c22-18-11-16-7-9-19-10-8-17(16)20-21(18)12-13-1-3-14(4-2-13)15-5-6-15/h1-4,11,15,19H,5-10,12H2.
What are the key properties of 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one has a molecular weight of 295.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is sourced from PubChem (CID 45484700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).