methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C19H26N4O4 — CID 126467400

IUPACmethyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1cnn(C)c1)CC2
InChIInChI=1S/C19H26N4O4/c1-13(2)27-16-9-17(24)23-8-7-22(12-14-10-20-21(3)11-14)6-5-15(23)18(16)19(25)26-4/h9-11,13H,5-8,12H2,1-4H3
InChIKeyRDQQHEHZQMEUCX-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.21
Rot. Bonds5

About methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 126467400) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID126467400
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Namemethyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1cnn(C)c1)CC2
InChIInChI=1S/C19H26N4O4/c1-13(2)27-16-9-17(24)23-8-7-22(12-14-10-20-21(3)11-14)6-5-15(23)18(16)19(25)26-4/h9-11,13H,5-8,12H2,1-4H3
InChIKeyRDQQHEHZQMEUCX-UHFFFAOYSA-N
XLogP1.21
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 126467400) is methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1cnn(C)c1)CC2.
What is the InChIKey of methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is RDQQHEHZQMEUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13(2)27-16-9-17(24)23-8-7-22(12-14-10-20-21(3)11-14)6-5-15(23)18(16)19(25)26-4/h9-11,13H,5-8,12H2,1-4H3.
What are the key properties of methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 126467400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).