(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one

C23H26N2O4 — CID 23948129

IUPAC(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESC[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@]12Cc1ccccc1CN(C)C2=O
InChIInChI=1S/C23H26N2O4/c1-16-23(14-18-6-3-4-7-19(18)15-25(2)22(23)27)24-21(29-16)17-8-10-20(11-9-17)28-13-5-12-26/h3-4,6-11,16,26H,5,12-15H2,1-2H3/t16-,23-/m1/s1
InChIKeyFIYXGXBHODCOHA-WAIKUNEKSA-N
MW394.47 g/mol
LogP2.57
Rot. Bonds5

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

(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (PubChem CID 23948129) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.

Molecular Properties

Compound Name(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
PubChem CID23948129
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESC[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@]12Cc1ccccc1CN(C)C2=O
InChIInChI=1S/C23H26N2O4/c1-16-23(14-18-6-3-4-7-19(18)15-25(2)22(23)27)24-21(29-16)17-8-10-20(11-9-17)28-13-5-12-26/h3-4,6-11,16,26H,5,12-15H2,1-2H3/t16-,23-/m1/s1
InChIKeyFIYXGXBHODCOHA-WAIKUNEKSA-N
XLogP2.57
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methyl-1-propylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23749361
(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
(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
(4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23920246
(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
(3R,5'R)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23863755
(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23976212
(3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23807432
(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23836105
methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate
CID 23778081
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The IUPAC name of (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) is (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.
What is the SMILES notation for (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The canonical SMILES for (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@]12Cc1ccccc1CN(C)C2=O.
What is the InChIKey of (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The InChIKey is FIYXGXBHODCOHA-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-23(14-18-6-3-4-7-19(18)15-25(2)22(23)27)24-21(29-16)17-8-10-20(11-9-17)28-13-5-12-26/h3-4,6-11,16,26H,5,12-15H2,1-2H3/t16-,23-/m1/s1.
What are the key properties of (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one has a molecular weight of 394.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is sourced from PubChem (CID 23948129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).