(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C25H28ClNO3 — CID 139467459

About (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 139467459) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 139467459
• Molecular Formula: C25H28ClNO3
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.18
• IUPAC Name: (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: C=CCCCCN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C25H28ClNO3/c1-2-3-4-5-13-27-16-25(12-6-7-18-14-20(26)9-10-21(18)25)17-30-23-11-8-19(24(28)29)15-22(23)27/h2,8-11,14-15H,1,3-7,12-13,16-17H2,(H,28,29)/t25-/m0/s1
• InChIKey: NRRXYZGRJUBXFA-VWLOTQADSA-N
• XLogP: 5.87
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The IUPAC name of (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 139467459) is (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

What is the SMILES notation for (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The canonical SMILES for (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is C=CCCCCN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.

What is the InChIKey of (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is NRRXYZGRJUBXFA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-2-3-4-5-13-27-16-25(12-6-7-18-14-20(26)9-10-21(18)25)17-30-23-11-8-19(24(28)29)15-22(23)27/h2,8-11,14-15H,1,3-7,12-13,16-17H2,(H,28,29)/t25-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 425.96 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 139467459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).