(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one

C24H26F2N2O4 — CID 92600180

IUPAC(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1cccc([C@@H]2CN(C(=O)COc3ccc(F)cc3F)C[C@]23CCCCC(=O)N3)c1
InChIInChI=1S/C24H26F2N2O4/c1-31-18-6-4-5-16(11-18)19-13-28(15-24(19)10-3-2-7-22(29)27-24)23(30)14-32-21-9-8-17(25)12-20(21)26/h4-6,8-9,11-12,19H,2-3,7,10,13-15H2,1H3,(H,27,29)/t19-,24+/m0/s1
InChIKeyCWYOXRXANWVANN-YADARESESA-N
MW444.48 g/mol
LogP3.41
Rot. Bonds5

About (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92600180) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92600180
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1cccc([C@@H]2CN(C(=O)COc3ccc(F)cc3F)C[C@]23CCCCC(=O)N3)c1
InChIInChI=1S/C24H26F2N2O4/c1-31-18-6-4-5-16(11-18)19-13-28(15-24(19)10-3-2-7-22(29)27-24)23(30)14-32-21-9-8-17(25)12-20(21)26/h4-6,8-9,11-12,19H,2-3,7,10,13-15H2,1H3,(H,27,29)/t19-,24+/m0/s1
InChIKeyCWYOXRXANWVANN-YADARESESA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one (CID 92600180) is (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one is COc1cccc([C@@H]2CN(C(=O)COc3ccc(F)cc3F)C[C@]23CCCCC(=O)N3)c1.
What is the InChIKey of (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is CWYOXRXANWVANN-YADARESESA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-31-18-6-4-5-16(11-18)19-13-28(15-24(19)10-3-2-7-22(29)27-24)23(30)14-32-21-9-8-17(25)12-20(21)26/h4-6,8-9,11-12,19H,2-3,7,10,13-15H2,1H3,(H,27,29)/t19-,24+/m0/s1.
What are the key properties of (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 444.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92600180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).