(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one

C25H22Cl2N2O3 — CID 157224478

IUPAC(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one
SMILESCc1cccc([C@]2(O)N(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)[C@]23CCOC3)c1
InChIInChI=1S/C25H22Cl2N2O3/c1-17-3-2-4-18(15-17)25(31)24(13-14-32-16-24)28(21-9-5-19(26)6-10-21)23(30)29(25)22-11-7-20(27)8-12-22/h2-12,15,31H,13-14,16H2,1H3/t24-,25+/m0/s1
InChIKeySHWZRQSRLUTZRN-LOSJGSFVSA-N
MW469.37 g/mol
LogP5.75
Rot. Bonds3

About (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one

(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one (PubChem CID 157224478) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one
PubChem CID157224478
Molecular FormulaC25H22Cl2N2O3
Molecular Weight469.37 g/mol
Exact Mass468.10
IUPAC Name(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one
SMILESCc1cccc([C@]2(O)N(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)[C@]23CCOC3)c1
InChIInChI=1S/C25H22Cl2N2O3/c1-17-3-2-4-18(15-17)25(31)24(13-14-32-16-24)28(21-9-5-19(26)6-10-21)23(30)29(25)22-11-7-20(27)8-12-22/h2-12,15,31H,13-14,16H2,1H3/t24-,25+/m0/s1
InChIKeySHWZRQSRLUTZRN-LOSJGSFVSA-N
XLogP5.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one (CID 157224478) is (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one is Cc1cccc([C@]2(O)N(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)[C@]23CCOC3)c1.
What is the InChIKey of (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one?
The InChIKey is SHWZRQSRLUTZRN-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-17-3-2-4-18(15-17)25(31)24(13-14-32-16-24)28(21-9-5-19(26)6-10-21)23(30)29(25)22-11-7-20(27)8-12-22/h2-12,15,31H,13-14,16H2,1H3/t24-,25+/m0/s1.
What are the key properties of (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one?
(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one has a molecular weight of 469.37 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 157224478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).