(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one

C27H24Cl2N2O2 — CID 45483402

IUPAC(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
SMILESC[C@H](c1ccccc1)N1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N2O2/c1-18(19-5-3-2-4-6-19)31-16-15-24(32)27(17-31)25(20-7-11-22(28)12-8-20)26(30-33-27)21-9-13-23(29)14-10-21/h2-14,18,25H,15-17H2,1H3/t18-,25-,27+/m1/s1
InChIKeyBETLOJLNXAUJQJ-ADCSMLMYSA-N
MW479.41 g/mol
LogP6.29
Rot. Bonds4

About (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one

(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one (PubChem CID 45483402) has the molecular formula C27H24Cl2N2O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one.

Molecular Properties

Compound Name(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
PubChem CID45483402
Molecular FormulaC27H24Cl2N2O2
Molecular Weight479.41 g/mol
Exact Mass478.12
IUPAC Name(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
SMILESC[C@H](c1ccccc1)N1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N2O2/c1-18(19-5-3-2-4-6-19)31-16-15-24(32)27(17-31)25(20-7-11-22(28)12-8-20)26(30-33-27)21-9-13-23(29)14-10-21/h2-14,18,25H,15-17H2,1H3/t18-,25-,27+/m1/s1
InChIKeyBETLOJLNXAUJQJ-ADCSMLMYSA-N
XLogP6.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
The IUPAC name of (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one (CID 45483402) is (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one.
What is the SMILES notation for (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
The canonical SMILES for (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one is C[C@H](c1ccccc1)N1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
The InChIKey is BETLOJLNXAUJQJ-ADCSMLMYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O2/c1-18(19-5-3-2-4-6-19)31-16-15-24(32)27(17-31)25(20-7-11-22(28)12-8-20)26(30-33-27)21-9-13-23(29)14-10-21/h2-14,18,25H,15-17H2,1H3/t18-,25-,27+/m1/s1.
What are the key properties of (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one has a molecular weight of 479.41 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one is sourced from PubChem (CID 45483402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).