7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C28H32ClNO4 — CID 166665197

About 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665197) has the molecular formula C28H32ClNO4 and a molecular weight of 482.02 g/mol. Its IUPAC name is 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665197
• Molecular Formula: C28H32ClNO4
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.20
• IUPAC Name: 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: C=CC(O)[C@@]1(C)CC[C@@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C28H32ClNO4/c1-3-25(31)27(2)12-10-20(27)15-30-16-28(11-4-5-18-13-21(29)7-8-22(18)28)17-34-24-9-6-19(26(32)33)14-23(24)30/h3,6-9,13-14,20,25,31H,1,4-5,10-12,15-17H2,2H3,(H,32,33)/t20-,25?,27+,28?/m1/s1
• InChIKey: GERVBRVJBKBXBX-HMFGMBJZSA-N
• XLogP: 5.47
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665197) is 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

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

The canonical SMILES for 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is C=CC(O)[C@@]1(C)CC[C@@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.

What is the InChIKey of 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is GERVBRVJBKBXBX-HMFGMBJZSA-N. The full InChI is InChI=1S/C28H32ClNO4/c1-3-25(31)27(2)12-10-20(27)15-30-16-28(11-4-5-18-13-21(29)7-8-22(18)28)17-34-24-9-6-19(26(32)33)14-23(24)30/h3,6-9,13-14,20,25,31H,1,4-5,10-12,15-17H2,2H3,(H,32,33)/t20-,25?,27+,28?/m1/s1.

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

7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 482.02 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).