(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

C34H30N2O5 — CID 24868692

IUPAC(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
SMILESO=C(c1ccccc1)N1Cc2ccccc2C[C@]2(N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)C1=O
InChIInChI=1S/C34H30N2O5/c37-20-9-21-40-29-18-16-25(17-19-29)31-35-34(30(41-31)24-10-3-1-4-11-24)22-27-14-7-8-15-28(27)23-36(33(34)39)32(38)26-12-5-2-6-13-26/h1-8,10-19,30,37H,9,20-23H2/t30-,34-/m1/s1
InChIKeyBLDNBMYAMKDOHW-KAODMTDESA-N
MW546.62 g/mol
LogP5.13
Rot. Bonds7

About (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

(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 (PubChem CID 24868692) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24868692
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name(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
SMILESO=C(c1ccccc1)N1Cc2ccccc2C[C@]2(N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)C1=O
InChIInChI=1S/C34H30N2O5/c37-20-9-21-40-29-18-16-25(17-19-29)31-35-34(30(41-31)24-10-3-1-4-11-24)22-27-14-7-8-15-28(27)23-36(33(34)39)32(38)26-12-5-2-6-13-26/h1-8,10-19,30,37H,9,20-23H2/t30-,34-/m1/s1
InChIKeyBLDNBMYAMKDOHW-KAODMTDESA-N
XLogP5.13
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.13
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

(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)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23836105
(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
(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,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
(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
(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
(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
(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,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23834909
(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,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23919638

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1)N1Cc2ccccc2C[C@]2(N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)C1=O.
What is the InChIKey of (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?
The InChIKey is BLDNBMYAMKDOHW-KAODMTDESA-N. The full InChI is InChI=1S/C34H30N2O5/c37-20-9-21-40-29-18-16-25(17-19-29)31-35-34(30(41-31)24-10-3-1-4-11-24)22-27-14-7-8-15-28(27)23-36(33(34)39)32(38)26-12-5-2-6-13-26/h1-8,10-19,30,37H,9,20-23H2/t30-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24868692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).