(4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one

C27H33FN2O3 — CID 143250087

IUPAC(4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C2(CO2)N1Cc1cccc(OC(C)F)c1
InChIInChI=1S/C27H33FN2O3/c1-17(2)11-24-26(31)29-25(22-13-20-8-4-5-9-21(20)14-22)27(16-32-27)30(24)15-19-7-6-10-23(12-19)33-18(3)28/h4-10,12,17-18,22,24-25H,11,13-16H2,1-3H3,(H,29,31)/t18?,24-,25-,27?/m1/s1
InChIKeyNZTCYQNLNUFTGQ-AXIKFENYSA-N
MW452.57 g/mol
LogP4.24
Rot. Bonds7

About (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one

(4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one (PubChem CID 143250087) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one
PubChem CID143250087
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name(4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C2(CO2)N1Cc1cccc(OC(C)F)c1
InChIInChI=1S/C27H33FN2O3/c1-17(2)11-24-26(31)29-25(22-13-20-8-4-5-9-21(20)14-22)27(16-32-27)30(24)15-19-7-6-10-23(12-19)33-18(3)28/h4-10,12,17-18,22,24-25H,11,13-16H2,1-3H3,(H,29,31)/t18?,24-,25-,27?/m1/s1
InChIKeyNZTCYQNLNUFTGQ-AXIKFENYSA-N
XLogP4.24
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one with MolForge

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Related Compounds

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(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
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CID 11495934
ethane;1-ethyl-3-(1-fluoroethoxy)benzene
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CID 69243758
(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide
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(2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid
CID 68843245
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CID 142667737
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione
CID 69245147

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one?
The IUPAC name of (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one (CID 143250087) is (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one.
What is the SMILES notation for (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one?
The canonical SMILES for (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C2(CO2)N1Cc1cccc(OC(C)F)c1.
What is the InChIKey of (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one?
The InChIKey is NZTCYQNLNUFTGQ-AXIKFENYSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-17(2)11-24-26(31)29-25(22-13-20-8-4-5-9-21(20)14-22)27(16-32-27)30(24)15-19-7-6-10-23(12-19)33-18(3)28/h4-10,12,17-18,22,24-25H,11,13-16H2,1-3H3,(H,29,31)/t18?,24-,25-,27?/m1/s1.
What are the key properties of (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one?
(4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one has a molecular weight of 452.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-(2,3-dihydro-1H-inden-2-yl)-8-[[3-(1-fluoroethoxy)phenyl]methyl]-7-(2-methylpropyl)-1-oxa-5,8-diazaspiro[2.5]octan-6-one is sourced from PubChem (CID 143250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).