(1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione

C24H21NO6 — CID 15306955

IUPAC(1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione
SMILESO=C1C[C@@]2(CC[C@](O)(c3ccco3)[C@@H](C(=O)c3ccco3)C2)C(=O)c2ccccc2N1
InChIInChI=1S/C24H21NO6/c26-20-14-23(22(28)15-5-1-2-6-17(15)25-20)9-10-24(29,19-8-4-12-31-19)16(13-23)21(27)18-7-3-11-30-18/h1-8,11-12,16,29H,9-10,13-14H2,(H,25,26)/t16-,23+,24-/m1/s1
InChIKeyQOIBTJCCEGZCMA-QQTNTEGQSA-N
MW419.43 g/mol
LogP3.95
Rot. Bonds3

About (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione

(1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione (PubChem CID 15306955) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione.

Molecular Properties

Compound Name(1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione
PubChem CID15306955
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name(1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione
SMILESO=C1C[C@@]2(CC[C@](O)(c3ccco3)[C@@H](C(=O)c3ccco3)C2)C(=O)c2ccccc2N1
InChIInChI=1S/C24H21NO6/c26-20-14-23(22(28)15-5-1-2-6-17(15)25-20)9-10-24(29,19-8-4-12-31-19)16(13-23)21(27)18-7-3-11-30-18/h1-8,11-12,16,29H,9-10,13-14H2,(H,25,26)/t16-,23+,24-/m1/s1
InChIKeyQOIBTJCCEGZCMA-QQTNTEGQSA-N
XLogP3.95
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione?
The IUPAC name of (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione (CID 15306955) is (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione.
What is the SMILES notation for (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione?
The canonical SMILES for (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione is O=C1C[C@@]2(CC[C@](O)(c3ccco3)[C@@H](C(=O)c3ccco3)C2)C(=O)c2ccccc2N1.
What is the InChIKey of (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione?
The InChIKey is QOIBTJCCEGZCMA-QQTNTEGQSA-N. The full InChI is InChI=1S/C24H21NO6/c26-20-14-23(22(28)15-5-1-2-6-17(15)25-20)9-10-24(29,19-8-4-12-31-19)16(13-23)21(27)18-7-3-11-30-18/h1-8,11-12,16,29H,9-10,13-14H2,(H,25,26)/t16-,23+,24-/m1/s1.
What are the key properties of (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione?
(1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione has a molecular weight of 419.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,4S)-2'-(furan-2-carbonyl)-1'-(furan-2-yl)-1'-hydroxyspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione is sourced from PubChem (CID 15306955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).