methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C26H28ClNO4 — CID 137398486

About methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 137398486) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 137398486
• Molecular Formula: C26H28ClNO4
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.17
• IUPAC Name: methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(CC1CCC1C=O)CC1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C26H28ClNO4/c1-31-25(30)18-6-9-24-23(12-18)28(13-19-4-5-20(19)14-29)15-26(16-32-24)10-2-3-17-11-21(27)7-8-22(17)26/h6-9,11-12,14,19-20H,2-5,10,13,15-16H2,1H3
• InChIKey: PTTABNZVVMWYPZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 137398486) is methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(CC1CCC1C=O)CC1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is PTTABNZVVMWYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-31-25(30)18-6-9-24-23(12-18)28(13-19-4-5-20(19)14-29)15-26(16-32-24)10-2-3-17-11-21(27)7-8-22(17)26/h6-9,11-12,14,19-20H,2-5,10,13,15-16H2,1H3.

What are the key properties of methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 453.97 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 137398486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).