(8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C23H26F4N4O4 — CID 118194385

IUPAC(8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(F)ccc1[C@@H](O)CN1c2nc(N3CC4CCC(C3)O4)cc(=O)n2CC[C@H]1C(F)(F)F
InChIInChI=1S/C23H26F4N4O4/c1-34-18-8-13(24)2-5-16(18)17(32)12-31-19(23(25,26)27)6-7-30-21(33)9-20(28-22(30)31)29-10-14-3-4-15(11-29)35-14/h2,5,8-9,14-15,17,19,32H,3-4,6-7,10-12H2,1H3/t14?,15?,17-,19-/m0/s1
InChIKeyNIQOMBZMCCLAGW-WNQHEHQFSA-N
MW498.48 g/mol
LogP2.63
Rot. Bonds5

About (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118194385) has the molecular formula C23H26F4N4O4 and a molecular weight of 498.48 g/mol. Its IUPAC name is (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118194385
Molecular FormulaC23H26F4N4O4
Molecular Weight498.48 g/mol
Exact Mass498.19
IUPAC Name(8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(F)ccc1[C@@H](O)CN1c2nc(N3CC4CCC(C3)O4)cc(=O)n2CC[C@H]1C(F)(F)F
InChIInChI=1S/C23H26F4N4O4/c1-34-18-8-13(24)2-5-16(18)17(32)12-31-19(23(25,26)27)6-7-30-21(33)9-20(28-22(30)31)29-10-14-3-4-15(11-29)35-14/h2,5,8-9,14-15,17,19,32H,3-4,6-7,10-12H2,1H3/t14?,15?,17-,19-/m0/s1
InChIKeyNIQOMBZMCCLAGW-WNQHEHQFSA-N
XLogP2.63
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118194385) is (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is COc1cc(F)ccc1[C@@H](O)CN1c2nc(N3CC4CCC(C3)O4)cc(=O)n2CC[C@H]1C(F)(F)F.
What is the InChIKey of (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is NIQOMBZMCCLAGW-WNQHEHQFSA-N. The full InChI is InChI=1S/C23H26F4N4O4/c1-34-18-8-13(24)2-5-16(18)17(32)12-31-19(23(25,26)27)6-7-30-21(33)9-20(28-22(30)31)29-10-14-3-4-15(11-29)35-14/h2,5,8-9,14-15,17,19,32H,3-4,6-7,10-12H2,1H3/t14?,15?,17-,19-/m0/s1.
What are the key properties of (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 498.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[(2R)-2-(4-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118194385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).