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

C27H26N2O4 — CID 23864396

IUPAC(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESO=C1NCc2ccccc2C[C@@]12N=C(c1ccc(OCCCO)cc1)O[C@H]2c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-15-6-16-32-23-13-11-20(12-14-23)25-29-27(24(33-25)19-7-2-1-3-8-19)17-21-9-4-5-10-22(21)18-28-26(27)31/h1-5,7-14,24,30H,6,15-18H2,(H,28,31)/t24-,27-/m0/s1
InChIKeyUOLRUFVIDGNFHL-IGKIAQTJSA-N
MW442.52 g/mol
LogP3.58
Rot. Bonds6

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

(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (PubChem CID 23864396) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.

Molecular Properties

Compound Name(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
PubChem CID23864396
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
SMILESO=C1NCc2ccccc2C[C@@]12N=C(c1ccc(OCCCO)cc1)O[C@H]2c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-15-6-16-32-23-13-11-20(12-14-23)25-29-27(24(33-25)19-7-2-1-3-8-19)17-21-9-4-5-10-22(21)18-28-26(27)31/h1-5,7-14,24,30H,6,15-18H2,(H,28,31)/t24-,27-/m0/s1
InChIKeyUOLRUFVIDGNFHL-IGKIAQTJSA-N
XLogP3.58
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R,5'R)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23863755
(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)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23948129
(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-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
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 24868521
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835401
(3R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methyl-1-propylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23749361
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23834909
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The IUPAC name of (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) is (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.
What is the SMILES notation for (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The canonical SMILES for (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is O=C1NCc2ccccc2C[C@@]12N=C(c1ccc(OCCCO)cc1)O[C@H]2c1ccccc1.
What is the InChIKey of (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
The InChIKey is UOLRUFVIDGNFHL-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-15-6-16-32-23-13-11-20(12-14-23)25-29-27(24(33-25)19-7-2-1-3-8-19)17-21-9-4-5-10-22(21)18-28-26(27)31/h1-5,7-14,24,30H,6,15-18H2,(H,28,31)/t24-,27-/m0/s1.
What are the key properties of (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?
(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one has a molecular weight of 442.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is sourced from PubChem (CID 23864396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).