(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one

C26H27F3N2O3 — CID 67406362

IUPAC(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESC[C@@H]1C[C@]2(C=CC(=O)N2c2cccc(F)c2)CCN1Cc1ccc(OC(F)F)c(OC2CC2)c1
InChIInChI=1S/C26H27F3N2O3/c1-17-15-26(10-9-24(32)31(26)20-4-2-3-19(27)14-20)11-12-30(17)16-18-5-8-22(34-25(28)29)23(13-18)33-21-6-7-21/h2-5,8-10,13-14,17,21,25H,6-7,11-12,15-16H2,1H3/t17-,26+/m1/s1
InChIKeyADXJMBILWBYRPP-QUGAMOGWSA-N
MW472.51 g/mol
LogP5.29
Rot. Bonds7

About (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one

(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 67406362) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID67406362
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESC[C@@H]1C[C@]2(C=CC(=O)N2c2cccc(F)c2)CCN1Cc1ccc(OC(F)F)c(OC2CC2)c1
InChIInChI=1S/C26H27F3N2O3/c1-17-15-26(10-9-24(32)31(26)20-4-2-3-19(27)14-20)11-12-30(17)16-18-5-8-22(34-25(28)29)23(13-18)33-21-6-7-21/h2-5,8-10,13-14,17,21,25H,6-7,11-12,15-16H2,1H3/t17-,26+/m1/s1
InChIKeyADXJMBILWBYRPP-QUGAMOGWSA-N
XLogP5.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405084
(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 71137229
(5R,7S)-8-[[4-(cyclobutylmethyl)-1,3-thiazol-5-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405807
(5S,7R)-8-[(6-fluoro-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406387
(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58432822
(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67408616
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 67407857
4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 57475556
4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 151020547
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 46208224
(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406675

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 67406362) is (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is C[C@@H]1C[C@]2(C=CC(=O)N2c2cccc(F)c2)CCN1Cc1ccc(OC(F)F)c(OC2CC2)c1.
What is the InChIKey of (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is ADXJMBILWBYRPP-QUGAMOGWSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-17-15-26(10-9-24(32)31(26)20-4-2-3-19(27)14-20)11-12-30(17)16-18-5-8-22(34-25(28)29)23(13-18)33-21-6-7-21/h2-5,8-10,13-14,17,21,25H,6-7,11-12,15-16H2,1H3/t17-,26+/m1/s1.
What are the key properties of (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 472.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67406362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).