(4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one

C23H27FN2O4 — CID 92600923

IUPAC(4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1cccc(CN2C[C@@H](c3cccc(F)c3)[C@@]3(COCCC(=O)N3)C2)c1OC
InChIInChI=1S/C23H27FN2O4/c1-28-20-8-4-6-17(22(20)29-2)12-26-13-19(16-5-3-7-18(24)11-16)23(14-26)15-30-10-9-21(27)25-23/h3-8,11,19H,9-10,12-15H2,1-2H3,(H,25,27)/t19-,23-/m0/s1
InChIKeyVEWAVJSDCWQDEW-CVDCTZTESA-N
MW414.48 g/mol
LogP2.72
Rot. Bonds5

About (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92600923) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92600923
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name(4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1cccc(CN2C[C@@H](c3cccc(F)c3)[C@@]3(COCCC(=O)N3)C2)c1OC
InChIInChI=1S/C23H27FN2O4/c1-28-20-8-4-6-17(22(20)29-2)12-26-13-19(16-5-3-7-18(24)11-16)23(14-26)15-30-10-9-21(27)25-23/h3-8,11,19H,9-10,12-15H2,1-2H3,(H,25,27)/t19-,23-/m0/s1
InChIKeyVEWAVJSDCWQDEW-CVDCTZTESA-N
XLogP2.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one (CID 92600923) is (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one is COc1cccc(CN2C[C@@H](c3cccc(F)c3)[C@@]3(COCCC(=O)N3)C2)c1OC.
What is the InChIKey of (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is VEWAVJSDCWQDEW-CVDCTZTESA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-28-20-8-4-6-17(22(20)29-2)12-26-13-19(16-5-3-7-18(24)11-16)23(14-26)15-30-10-9-21(27)25-23/h3-8,11,19H,9-10,12-15H2,1-2H3,(H,25,27)/t19-,23-/m0/s1.
What are the key properties of (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 414.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-10-oxa-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92600923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).