diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate

C27H27BrN2O5 — CID 139200619

IUPACdiethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2cccc(Br)c2)[C@@]2(C(=O)N(c3ccccc3)N=C2C)[C@H]1C(=O)OCC
InChIInChI=1S/C27H27BrN2O5/c1-4-34-24(31)21-14-15-22(18-10-9-11-19(28)16-18)27(23(21)25(32)35-5-2)17(3)29-30(26(27)33)20-12-7-6-8-13-20/h6-14,16,22-23H,4-5,15H2,1-3H3/t22-,23+,27+/m0/s1
InChIKeyKFXRFZUPHNBRJR-QHWMMSMNSA-N
MW539.43 g/mol
LogP5.01
Rot. Bonds6

About diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate

diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate (PubChem CID 139200619) has the molecular formula C27H27BrN2O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate
PubChem CID139200619
Molecular FormulaC27H27BrN2O5
Molecular Weight539.43 g/mol
Exact Mass538.11
IUPAC Namediethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2cccc(Br)c2)[C@@]2(C(=O)N(c3ccccc3)N=C2C)[C@H]1C(=O)OCC
InChIInChI=1S/C27H27BrN2O5/c1-4-34-24(31)21-14-15-22(18-10-9-11-19(28)16-18)27(23(21)25(32)35-5-2)17(3)29-30(26(27)33)20-12-7-6-8-13-20/h6-14,16,22-23H,4-5,15H2,1-3H3/t22-,23+,27+/m0/s1
InChIKeyKFXRFZUPHNBRJR-QHWMMSMNSA-N
XLogP5.01
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate?
The IUPAC name of diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate (CID 139200619) is diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate.
What is the SMILES notation for diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate?
The canonical SMILES for diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate is CCOC(=O)C1=CC[C@@H](c2cccc(Br)c2)[C@@]2(C(=O)N(c3ccccc3)N=C2C)[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate?
The InChIKey is KFXRFZUPHNBRJR-QHWMMSMNSA-N. The full InChI is InChI=1S/C27H27BrN2O5/c1-4-34-24(31)21-14-15-22(18-10-9-11-19(28)16-18)27(23(21)25(32)35-5-2)17(3)29-30(26(27)33)20-12-7-6-8-13-20/h6-14,16,22-23H,4-5,15H2,1-3H3/t22-,23+,27+/m0/s1.
What are the key properties of diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate?
diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate has a molecular weight of 539.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate is sourced from PubChem (CID 139200619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).