(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

C34H31BrN2O4 — CID 23976187

About (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

(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 (PubChem CID 23976187) has the molecular formula C34H31BrN2O4 and a molecular weight of 611.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 23976187
• Molecular Formula: C34H31BrN2O4
• Molecular Weight: 611.54 g/mol
• Exact Mass: 610.15
• IUPAC Name: (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
• SMILES: O=C1N(Cc2ccccc2)Cc2ccccc2C[C@@]12N=C(c1ccc(OCCCO)cc1)O[C@H]2c1ccc(Br)cc1
• InChI: InChI=1S/C34H31BrN2O4/c35-29-15-11-25(12-16-29)31-34(36-32(41-31)26-13-17-30(18-14-26)40-20-6-19-38)21-27-9-4-5-10-28(27)23-37(33(34)39)22-24-7-2-1-3-8-24/h1-5,7-18,31,38H,6,19-23H2/t31-,34-/m0/s1
• InChIKey: BRWPQYMTCQAXIR-VBTAUBHQSA-N
• XLogP: 6.25
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1N(Cc2ccccc2)Cc2ccccc2C[C@@]12N=C(c1ccc(OCCCO)cc1)O[C@H]2c1ccc(Br)cc1.

What is the InChIKey of (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?

The InChIKey is BRWPQYMTCQAXIR-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H31BrN2O4/c35-29-15-11-25(12-16-29)31-34(36-32(41-31)26-13-17-30(18-14-26)40-20-6-19-38)21-27-9-4-5-10-28(27)23-37(33(34)39)22-24-7-2-1-3-8-24/h1-5,7-18,31,38H,6,19-23H2/t31-,34-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 611.54 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 23976187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).