(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

C24H26N2O5 — CID 23748501

IUPAC(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
SMILESCC(=O)N1Cc2ccccc2C[C@@]2(N=C(c3ccc(OCCCO)cc3)O[C@H]2C)C1=O
InChIInChI=1S/C24H26N2O5/c1-16-24(14-19-6-3-4-7-20(19)15-26(17(2)28)23(24)29)25-22(31-16)18-8-10-21(11-9-18)30-13-5-12-27/h3-4,6-11,16,27H,5,12-15H2,1-2H3/t16-,24-/m0/s1
InChIKeyPAVVYXDFVBBELU-FYSMJZIKSA-N
MW422.48 g/mol
LogP2.48
Rot. Bonds5

About (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

(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 (PubChem CID 23748501) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23748501
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(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
SMILESCC(=O)N1Cc2ccccc2C[C@@]2(N=C(c3ccc(OCCCO)cc3)O[C@H]2C)C1=O
InChIInChI=1S/C24H26N2O5/c1-16-24(14-19-6-3-4-7-20(19)15-26(17(2)28)23(24)29)25-22(31-16)18-8-10-21(11-9-18)30-13-5-12-27/h3-4,6-11,16,27H,5,12-15H2,1-2H3/t16-,24-/m0/s1
InChIKeyPAVVYXDFVBBELU-FYSMJZIKSA-N
XLogP2.48
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methyl-1-propylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23749361
(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
(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
(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23836105
(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
(3R,5'R)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23863755
methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate
CID 23778081
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 23975327
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1Cc2ccccc2C[C@@]2(N=C(c3ccc(OCCCO)cc3)O[C@H]2C)C1=O.
What is the InChIKey of (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?
The InChIKey is PAVVYXDFVBBELU-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16-24(14-19-6-3-4-7-20(19)15-26(17(2)28)23(24)29)25-22(31-16)18-8-10-21(11-9-18)30-13-5-12-27/h3-4,6-11,16,27H,5,12-15H2,1-2H3/t16-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23748501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).