3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one

C31H33F4N5O3 — CID 174319716

IUPAC3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one
SMILESCOC[C@H]1CCCN1Cc1cc(C(F)(F)F)c2ccc(Cc3cccc(C4([C@H](F)c5nncn5C)COC4)c3)c(=O)n2c1
InChIInChI=1S/C31H33F4N5O3/c1-38-19-36-37-28(38)27(32)30(17-43-18-30)23-6-3-5-20(12-23)11-22-8-9-26-25(31(33,34)35)13-21(15-40(26)29(22)41)14-39-10-4-7-24(39)16-42-2/h3,5-6,8-9,12-13,15,19,24,27H,4,7,10-11,14,16-18H2,1-2H3/t24-,27-/m1/s1
InChIKeyKZMBNLPHMSEYSO-SHQCIBLASA-N
MW599.63 g/mol
LogP4.63
Rot. Bonds9

About 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one

3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one (PubChem CID 174319716) has the molecular formula C31H33F4N5O3 and a molecular weight of 599.63 g/mol. Its IUPAC name is 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one.

Molecular Properties

Compound Name3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one
PubChem CID174319716
Molecular FormulaC31H33F4N5O3
Molecular Weight599.63 g/mol
Exact Mass599.25
IUPAC Name3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one
SMILESCOC[C@H]1CCCN1Cc1cc(C(F)(F)F)c2ccc(Cc3cccc(C4([C@H](F)c5nncn5C)COC4)c3)c(=O)n2c1
InChIInChI=1S/C31H33F4N5O3/c1-38-19-36-37-28(38)27(32)30(17-43-18-30)23-6-3-5-20(12-23)11-22-8-9-26-25(31(33,34)35)13-21(15-40(26)29(22)41)14-39-10-4-7-24(39)16-42-2/h3,5-6,8-9,12-13,15,19,24,27H,4,7,10-11,14,16-18H2,1-2H3/t24-,27-/m1/s1
InChIKeyKZMBNLPHMSEYSO-SHQCIBLASA-N
XLogP4.63
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one with MolForge

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Related Compounds

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CID 166557403
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CID 166557659
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CID 170270059
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CID 171510938
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CID 174319713
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CID 167186441

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one?
The IUPAC name of 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one (CID 174319716) is 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one.
What is the SMILES notation for 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one?
The canonical SMILES for 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one is COC[C@H]1CCCN1Cc1cc(C(F)(F)F)c2ccc(Cc3cccc(C4([C@H](F)c5nncn5C)COC4)c3)c(=O)n2c1.
What is the InChIKey of 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one?
The InChIKey is KZMBNLPHMSEYSO-SHQCIBLASA-N. The full InChI is InChI=1S/C31H33F4N5O3/c1-38-19-36-37-28(38)27(32)30(17-43-18-30)23-6-3-5-20(12-23)11-22-8-9-26-25(31(33,34)35)13-21(15-40(26)29(22)41)14-39-10-4-7-24(39)16-42-2/h3,5-6,8-9,12-13,15,19,24,27H,4,7,10-11,14,16-18H2,1-2H3/t24-,27-/m1/s1.
What are the key properties of 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one?
3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one has a molecular weight of 599.63 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-7-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-9-(trifluoromethyl)quinolizin-4-one is sourced from PubChem (CID 174319716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).