1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide

C17H19N3O3 — CID 125169038

IUPAC1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
SMILESCn1nc(C(=O)NC[C@H]2CCOc3ccccc3C2)ccc1=O
InChIInChI=1S/C17H19N3O3/c1-20-16(21)7-6-14(19-20)17(22)18-11-12-8-9-23-15-5-3-2-4-13(15)10-12/h2-7,12H,8-11H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyIFLHTPOFUXHCPS-LBPRGKRZSA-N
MW313.36 g/mol
LogP1.15
Rot. Bonds3

About 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide

1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide (PubChem CID 125169038) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
PubChem CID125169038
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
SMILESCn1nc(C(=O)NC[C@H]2CCOc3ccccc3C2)ccc1=O
InChIInChI=1S/C17H19N3O3/c1-20-16(21)7-6-14(19-20)17(22)18-11-12-8-9-23-15-5-3-2-4-13(15)10-12/h2-7,12H,8-11H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyIFLHTPOFUXHCPS-LBPRGKRZSA-N
XLogP1.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
N-[(3-hydroxycyclobutyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 66005592
N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
CID 97190743
3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 97206491
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
CID 72900967
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide?
The IUPAC name of 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide (CID 125169038) is 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide is Cn1nc(C(=O)NC[C@H]2CCOc3ccccc3C2)ccc1=O.
What is the InChIKey of 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide?
The InChIKey is IFLHTPOFUXHCPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20-16(21)7-6-14(19-20)17(22)18-11-12-8-9-23-15-5-3-2-4-13(15)10-12/h2-7,12H,8-11H2,1H3,(H,18,22)/t12-/m0/s1.
What are the key properties of 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide?
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 125169038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).