(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one

C28H26N2O5 — CID 23836105

IUPAC(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESO=C(c1ccccc1)N1Cc2ccccc2C[C@]2(COC(c3ccc(OCCCO)cc3)=N2)C1=O
InChIInChI=1S/C28H26N2O5/c31-15-6-16-34-24-13-11-20(12-14-24)25-29-28(19-35-25)17-22-9-4-5-10-23(22)18-30(27(28)33)26(32)21-7-2-1-3-8-21/h1-5,7-14,31H,6,15-19H2/t28-/m0/s1
InChIKeySKACQRVFBGGVID-NDEPHWFRSA-N
MW470.53 g/mol
LogP3.39
Rot. Bonds6

About (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one

(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (PubChem CID 23836105) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.

Molecular Properties

Compound Name(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
PubChem CID23836105
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESO=C(c1ccccc1)N1Cc2ccccc2C[C@]2(COC(c3ccc(OCCCO)cc3)=N2)C1=O
InChIInChI=1S/C28H26N2O5/c31-15-6-16-34-24-13-11-20(12-14-24)25-29-28(19-35-25)17-22-9-4-5-10-23(22)18-30(27(28)33)26(32)21-7-2-1-3-8-21/h1-5,7-14,31H,6,15-19H2/t28-/m0/s1
InChIKeySKACQRVFBGGVID-NDEPHWFRSA-N
XLogP3.39
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23807427
(4R,5'R)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 24868692
(3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 24868670
(4S,5'S)-2-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23748501
(3R,5'R)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23863755
(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23948129
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
(4S,5'S)-2-benzyl-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23976187
(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23864396
(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575
(3aR,10bR)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-3a-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 23806703
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The IUPAC name of (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (CID 23836105) is (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.
What is the SMILES notation for (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The canonical SMILES for (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is O=C(c1ccccc1)N1Cc2ccccc2C[C@]2(COC(c3ccc(OCCCO)cc3)=N2)C1=O.
What is the InChIKey of (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The InChIKey is SKACQRVFBGGVID-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26N2O5/c31-15-6-16-34-24-13-11-20(12-14-24)25-29-28(19-35-25)17-22-9-4-5-10-23(22)18-30(27(28)33)26(32)21-7-2-1-3-8-21/h1-5,7-14,31H,6,15-19H2/t28-/m0/s1.
What are the key properties of (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one has a molecular weight of 470.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is sourced from PubChem (CID 23836105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).