(2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

C25H27FN2O2 — CID 154570488

IUPAC(2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1cc(N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)nc2cc(F)ccc12
InChIInChI=1S/C25H27FN2O2/c1-17-13-24(27-22-14-19(26)7-8-21(17)22)28-11-9-25(10-12-28)16-20(29)15-23(30-25)18-5-3-2-4-6-18/h2-8,13-14,20,23,29H,9-12,15-16H2,1H3/t20-,23+/m0/s1
InChIKeyNJWYLAFIWIYCBQ-NZQKXSOJSA-N
MW406.50 g/mol
LogP4.93
Rot. Bonds2

About (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154570488) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154570488
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name(2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1cc(N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)nc2cc(F)ccc12
InChIInChI=1S/C25H27FN2O2/c1-17-13-24(27-22-14-19(26)7-8-21(17)22)28-11-9-25(10-12-28)16-20(29)15-23(30-25)18-5-3-2-4-6-18/h2-8,13-14,20,23,29H,9-12,15-16H2,1H3/t20-,23+/m0/s1
InChIKeyNJWYLAFIWIYCBQ-NZQKXSOJSA-N
XLogP4.93
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154570488) is (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is Cc1cc(N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)nc2cc(F)ccc12.
What is the InChIKey of (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is NJWYLAFIWIYCBQ-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-17-13-24(27-22-14-19(26)7-8-21(17)22)28-11-9-25(10-12-28)16-20(29)15-23(30-25)18-5-3-2-4-6-18/h2-8,13-14,20,23,29H,9-12,15-16H2,1H3/t20-,23+/m0/s1.
What are the key properties of (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 406.50 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-9-(7-fluoro-4-methylquinolin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154570488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).