methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

C18H22N4O3 — CID 136571433

IUPACmethyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NCc1cc(C)n(C)n1)C(=O)N2
InChIInChI=1S/C18H22N4O3/c1-11-8-14(21-22(11)2)10-19-16-7-4-12-9-13(18(24)25-3)5-6-15(12)20-17(16)23/h5-6,8-9,16,19H,4,7,10H2,1-3H3,(H,20,23)
InChIKeyPJCFENQAIVLDKJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.56
Rot. Bonds4

About methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (PubChem CID 136571433) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
PubChem CID136571433
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NCc1cc(C)n(C)n1)C(=O)N2
InChIInChI=1S/C18H22N4O3/c1-11-8-14(21-22(11)2)10-19-16-7-4-12-9-13(18(24)25-3)5-6-15(12)20-17(16)23/h5-6,8-9,16,19H,4,7,10H2,1-3H3,(H,20,23)
InChIKeyPJCFENQAIVLDKJ-UHFFFAOYSA-N
XLogP1.56
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate with MolForge

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Related Compounds

methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 136571435
methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 166389659
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
CID 138047081
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672957
iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 157433888
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106372206
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The IUPAC name of methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (CID 136571433) is methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.
What is the SMILES notation for methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The canonical SMILES for methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is COC(=O)c1ccc2c(c1)CCC(NCc1cc(C)n(C)n1)C(=O)N2.
What is the InChIKey of methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The InChIKey is PJCFENQAIVLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-8-14(21-22(11)2)10-19-16-7-4-12-9-13(18(24)25-3)5-6-15(12)20-17(16)23/h5-6,8-9,16,19H,4,7,10H2,1-3H3,(H,20,23).
What are the key properties of methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is sourced from PubChem (CID 136571433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).