(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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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).