3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C19H23N5O — CID 110244676

IUPAC3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCCn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)c(C)n1
InChIInChI=1S/C19H23N5O/c1-3-23-13-15(14(2)21-23)12-22-9-8-18-20-17-7-5-4-6-16(17)19(25)24(18)11-10-22/h4-7,13H,3,8-12H2,1-2H3
InChIKeyFHFCGLJPBSSRPT-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.98
Rot. Bonds3

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

3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 110244676) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID110244676
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCCn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)c(C)n1
InChIInChI=1S/C19H23N5O/c1-3-23-13-15(14(2)21-23)12-22-9-8-18-20-17-7-5-4-6-16(17)19(25)24(18)11-10-22/h4-7,13H,3,8-12H2,1-2H3
InChIKeyFHFCGLJPBSSRPT-UHFFFAOYSA-N
XLogP1.98
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.98
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-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 110244676) is 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is CCn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)c(C)n1.
What is the InChIKey of 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is FHFCGLJPBSSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-3-23-13-15(14(2)21-23)12-22-9-8-18-20-17-7-5-4-6-16(17)19(25)24(18)11-10-22/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 337.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 110244676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).