3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C18H28FN5O — CID 176694926

IUPAC3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESO=C1Cn2ncc(F)c2CCN1C1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C18H28FN5O/c19-16-11-21-24-13-18(25)23(10-5-17(16)24)15-3-8-22(9-4-15)12-14-1-6-20-7-2-14/h11,14-15,20H,1-10,12-13H2
InChIKeyXGTPJYQXTONOCN-UHFFFAOYSA-N
MW349.45 g/mol
LogP0.87
Rot. Bonds3

About 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 176694926) has the molecular formula C18H28FN5O and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID176694926
Molecular FormulaC18H28FN5O
Molecular Weight349.45 g/mol
Exact Mass349.23
IUPAC Name3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESO=C1Cn2ncc(F)c2CCN1C1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C18H28FN5O/c19-16-11-21-24-13-18(25)23(10-5-17(16)24)15-3-8-22(9-4-15)12-14-1-6-20-7-2-14/h11,14-15,20H,1-10,12-13H2
InChIKeyXGTPJYQXTONOCN-UHFFFAOYSA-N
XLogP0.87
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 176694926) is 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is O=C1Cn2ncc(F)c2CCN1C1CCN(CC2CCNCC2)CC1.
What is the InChIKey of 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is XGTPJYQXTONOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O/c19-16-11-21-24-13-18(25)23(10-5-17(16)24)15-3-8-22(9-4-15)12-14-1-6-20-7-2-14/h11,14-15,20H,1-10,12-13H2.
What are the key properties of 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 349.45 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 176694926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).