4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C13H20FN3O — CID 153397758

IUPAC4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)c1cc2n(n1)CC(=O)N(C(C)C)CC2F
InChIInChI=1S/C13H20FN3O/c1-8(2)11-5-12-10(14)6-16(9(3)4)13(18)7-17(12)15-11/h5,8-10H,6-7H2,1-4H3
InChIKeyWSJLDZBMWCWYRS-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.27
Rot. Bonds2

About 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 153397758) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID153397758
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)c1cc2n(n1)CC(=O)N(C(C)C)CC2F
InChIInChI=1S/C13H20FN3O/c1-8(2)11-5-12-10(14)6-16(9(3)4)13(18)7-17(12)15-11/h5,8-10H,6-7H2,1-4H3
InChIKeyWSJLDZBMWCWYRS-UHFFFAOYSA-N
XLogP2.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 153397758) is 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)c1cc2n(n1)CC(=O)N(C(C)C)CC2F.
What is the InChIKey of 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is WSJLDZBMWCWYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-8(2)11-5-12-10(14)6-16(9(3)4)13(18)7-17(12)15-11/h5,8-10H,6-7H2,1-4H3.
What are the key properties of 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 253.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 153397758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).