(8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide

C24H35FN4O5 — CID 161013427

IUPAC(8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide
SMILESCC(C)(C)OC=O.CC1CCN(c2ccc(N3C[C@@H]4CNCCN4C3=O)c(F)c2)CC1.O=C=O
InChIInChI=1S/C18H25FN4O.C5H10O2.CO2/c1-13-4-7-21(8-5-13)14-2-3-17(16(19)10-14)23-12-15-11-20-6-9-22(15)18(23)24;1-5(2,3)7-4-6;2-1-3/h2-3,10,13,15,20H,4-9,11-12H2,1H3;4H,1-3H3;/t15-;;/m0../s1
InChIKeyTXKIYIXTTSVXJG-CKUXDGONSA-N
MW478.57 g/mol
LogP2.65
Rot. Bonds3

About (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide

(8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide (PubChem CID 161013427) has the molecular formula C24H35FN4O5 and a molecular weight of 478.57 g/mol. Its IUPAC name is (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide.

Molecular Properties

Compound Name(8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide
PubChem CID161013427
Molecular FormulaC24H35FN4O5
Molecular Weight478.57 g/mol
Exact Mass478.26
IUPAC Name(8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide
SMILESCC(C)(C)OC=O.CC1CCN(c2ccc(N3C[C@@H]4CNCCN4C3=O)c(F)c2)CC1.O=C=O
InChIInChI=1S/C18H25FN4O.C5H10O2.CO2/c1-13-4-7-21(8-5-13)14-2-3-17(16(19)10-14)23-12-15-11-20-6-9-22(15)18(23)24;1-5(2,3)7-4-6;2-1-3/h2-3,10,13,15,20H,4-9,11-12H2,1H3;4H,1-3H3;/t15-;;/m0../s1
InChIKeyTXKIYIXTTSVXJG-CKUXDGONSA-N
XLogP2.65
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide?
The IUPAC name of (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide (CID 161013427) is (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide.
What is the SMILES notation for (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide?
The canonical SMILES for (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide is CC(C)(C)OC=O.CC1CCN(c2ccc(N3C[C@@H]4CNCCN4C3=O)c(F)c2)CC1.O=C=O.
What is the InChIKey of (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide?
The InChIKey is TXKIYIXTTSVXJG-CKUXDGONSA-N. The full InChI is InChI=1S/C18H25FN4O.C5H10O2.CO2/c1-13-4-7-21(8-5-13)14-2-3-17(16(19)10-14)23-12-15-11-20-6-9-22(15)18(23)24;1-5(2,3)7-4-6;2-1-3/h2-3,10,13,15,20H,4-9,11-12H2,1H3;4H,1-3H3;/t15-;;/m0../s1.
What are the key properties of (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide?
(8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide has a molecular weight of 478.57 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide is sourced from PubChem (CID 161013427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).