(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C26H28FN3O3 — CID 125004473

IUPAC(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCn1cc(CCC(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c2ccccc21
InChIInChI=1S/C26H28FN3O3/c1-28-17-19(22-5-2-3-6-23(22)28)7-12-24(31)29-15-4-13-26(14-16-29)18-30(25(32)33-26)21-10-8-20(27)9-11-21/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3/t26-/m1/s1
InChIKeySYSGSRLAWZDMOW-AREMUKBSSA-N
MW449.53 g/mol
LogP4.66
Rot. Bonds4

About (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 125004473) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID125004473
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCn1cc(CCC(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c2ccccc21
InChIInChI=1S/C26H28FN3O3/c1-28-17-19(22-5-2-3-6-23(22)28)7-12-24(31)29-15-4-13-26(14-16-29)18-30(25(32)33-26)21-10-8-20(27)9-11-21/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3/t26-/m1/s1
InChIKeySYSGSRLAWZDMOW-AREMUKBSSA-N
XLogP4.66
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 125008232
3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151906
1-(1,3-dihydroisoindol-2-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 141396393
(5R)-9-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124975758
9-(2,2-diphenylacetyl)-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772541
4-(4-fluorophenyl)-10-(2-phenoxyacetyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155984314
(5R)-3-methyl-9-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719850
(5R)-9-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95717790
1-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 154841457
(5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129454047
2-(1-methylindol-3-yl)-1-piperazin-1-ylethanone
CID 82120795
methyl 2-[1-[3-(1-methylindol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71701683

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 125004473) is (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cn1cc(CCC(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c2ccccc21.
What is the InChIKey of (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is SYSGSRLAWZDMOW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-28-17-19(22-5-2-3-6-23(22)28)7-12-24(31)29-15-4-13-26(14-16-29)18-30(25(32)33-26)21-10-8-20(27)9-11-21/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3/t26-/m1/s1.
What are the key properties of (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 449.53 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 125004473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).