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Imlunestrant

C29H24F4N2O3 — CID 146603228

💊View drug profile → imlunestrant

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m1/s1
InChIKeyUVBQMXOKKDCBJN-MUUNZHRXSA-N
MW524.51 g/mol
LogP6.39
Rot. Bonds6

About Imlunestrant

Imlunestrant (PubChem CID 146603228) has the molecular formula C29H24F4N2O3 and a molecular weight of 524.51 g/mol. Its IUPAC name is (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol.

Molecular Properties

Compound NameImlunestrant
PubChem CID146603228
Molecular FormulaC29H24F4N2O3
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Name(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m1/s1
InChIKeyUVBQMXOKKDCBJN-MUUNZHRXSA-N
XLogP6.39
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Imlunestrant Tosylate
CID 156620226
3,9-DIHYDROXY-7-[4-(TRIFLUOROMETHYL)PHENYL]-6H-CHROMENO[4,3-b]QUINOLINE
CID 135446024
US10654866, Example 4
CID 146559734
US10654866, Example 1
CID 146559745
US10654866, Example 4A
CID 146603225
(S)-Imlunestrant
CID 146603230
US10654866, Example 8A
CID 146603236
US11117902, Example 3B
CID 146603260
US10654866, Example 8B
CID 146603261
US10654866, Example 2A
CID 146603269
US10654866, Example 2B
CID 146603270

Frequently Asked Questions

What is the IUPAC name of Imlunestrant?
The IUPAC name of Imlunestrant (CID 146603228) is (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol.
What is the SMILES notation for Imlunestrant?
The canonical SMILES for Imlunestrant is Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of Imlunestrant?
The InChIKey is UVBQMXOKKDCBJN-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m1/s1.
What are the key properties of Imlunestrant?
Imlunestrant has a molecular weight of 524.51 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Imlunestrant is sourced from PubChem (CID 146603228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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