3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C19H21N5O2 — CID 95808296

IUPAC3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCCn1cc(C(=O)N2CCc3nc4ccccc4c(=O)n3CC2)c(C)n1
InChIInChI=1S/C19H21N5O2/c1-3-23-12-15(13(2)21-23)18(25)22-9-8-17-20-16-7-5-4-6-14(16)19(26)24(17)11-10-22/h4-7,12H,3,8-11H2,1-2H3
InChIKeyOZLAAHXYFKZAJF-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.62
Rot. Bonds2

About 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 95808296) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID95808296
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCCn1cc(C(=O)N2CCc3nc4ccccc4c(=O)n3CC2)c(C)n1
InChIInChI=1S/C19H21N5O2/c1-3-23-12-15(13(2)21-23)18(25)22-9-8-17-20-16-7-5-4-6-14(16)19(26)24(17)11-10-22/h4-7,12H,3,8-11H2,1-2H3
InChIKeyOZLAAHXYFKZAJF-UHFFFAOYSA-N
XLogP1.62
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 95808296) is 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is CCn1cc(C(=O)N2CCc3nc4ccccc4c(=O)n3CC2)c(C)n1.
What is the InChIKey of 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is OZLAAHXYFKZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-23-12-15(13(2)21-23)18(25)22-9-8-17-20-16-7-5-4-6-14(16)19(26)24(17)11-10-22/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 351.41 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 95808296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).