tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C30H36ClNO4 — CID 166665404

About tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665404) has the molecular formula C30H36ClNO4 and a molecular weight of 510.07 g/mol. Its IUPAC name is tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665404
• Molecular Formula: C30H36ClNO4
• Molecular Weight: 510.07 g/mol
• Exact Mass: 509.23
• IUPAC Name: tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@]1(C)C=O)CC1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C30H36ClNO4/c1-28(2,3)36-27(34)21-7-10-26-25(15-21)32(16-22-11-13-29(22,4)18-33)17-30(19-35-26)12-5-6-20-14-23(31)8-9-24(20)30/h7-10,14-15,18,22H,5-6,11-13,16-17,19H2,1-4H3/t22-,29-,30?/m0/s1
• InChIKey: YDYVVRPIPJDADO-JWPPRTFLSA-N
• XLogP: 6.38
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.07
LogP ≤ 5	6.38
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 tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665404) is tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

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

The canonical SMILES for tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@]1(C)C=O)CC1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is YDYVVRPIPJDADO-JWPPRTFLSA-N. The full InChI is InChI=1S/C30H36ClNO4/c1-28(2,3)36-27(34)21-7-10-26-25(15-21)32(16-22-11-13-29(22,4)18-33)17-30(19-35-26)12-5-6-20-14-23(31)8-9-24(20)30/h7-10,14-15,18,22H,5-6,11-13,16-17,19H2,1-4H3/t22-,29-,30?/m0/s1.

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

tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 510.07 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).