(4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one

C22H29F2N3O4 — CID 92584508

IUPAC(4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
SMILESC[C@@H]1CN(CC(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(COCCC(=O)N3)C2)C[C@H](C)O1
InChIInChI=1S/C22H29F2N3O4/c1-14-8-26(9-15(2)31-14)11-21(29)27-10-17(16-3-4-18(23)19(24)7-16)22(12-27)13-30-6-5-20(28)25-22/h3-4,7,14-15,17H,5-6,8-13H2,1-2H3,(H,25,28)/t14-,15+,17-,22-/m0/s1
InChIKeyXIMKJQQUVBUZAU-RYUMIWLPSA-N
MW437.49 g/mol
LogP1.28
Rot. Bonds3

About (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92584508) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92584508
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Name(4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
SMILESC[C@@H]1CN(CC(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(COCCC(=O)N3)C2)C[C@H](C)O1
InChIInChI=1S/C22H29F2N3O4/c1-14-8-26(9-15(2)31-14)11-21(29)27-10-17(16-3-4-18(23)19(24)7-16)22(12-27)13-30-6-5-20(28)25-22/h3-4,7,14-15,17H,5-6,8-13H2,1-2H3,(H,25,28)/t14-,15+,17-,22-/m0/s1
InChIKeyXIMKJQQUVBUZAU-RYUMIWLPSA-N
XLogP1.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one (CID 92584508) is (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one is C[C@@H]1CN(CC(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(COCCC(=O)N3)C2)C[C@H](C)O1.
What is the InChIKey of (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is XIMKJQQUVBUZAU-RYUMIWLPSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-14-8-26(9-15(2)31-14)11-21(29)27-10-17(16-3-4-18(23)19(24)7-16)22(12-27)13-30-6-5-20(28)25-22/h3-4,7,14-15,17H,5-6,8-13H2,1-2H3,(H,25,28)/t14-,15+,17-,22-/m0/s1.
What are the key properties of (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 437.49 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,4-difluorophenyl)-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92584508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).