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

C17H19N5O — CID 92567015

IUPAC3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)cn1
InChIInChI=1S/C17H19N5O/c1-20-11-13(10-18-20)12-21-7-6-16-19-15-5-3-2-4-14(15)17(23)22(16)9-8-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyICEHAUGQKSAEMQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.19
Rot. Bonds2

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

3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 92567015) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID92567015
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)cn1
InChIInChI=1S/C17H19N5O/c1-20-11-13(10-18-20)12-21-7-6-16-19-15-5-3-2-4-14(15)17(23)22(16)9-8-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyICEHAUGQKSAEMQ-UHFFFAOYSA-N
XLogP1.19
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 92567015) is 3-[(1-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-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is Cn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is ICEHAUGQKSAEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-20-11-13(10-18-20)12-21-7-6-16-19-15-5-3-2-4-14(15)17(23)22(16)9-8-21/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 309.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 92567015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).