(4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]

C27H32ClIN2O2 — CID 155486208

About (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]

(4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] (PubChem CID 155486208) has the molecular formula C27H32ClIN2O2 and a molecular weight of 578.92 g/mol. Its IUPAC name is (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine].

Molecular Properties

• Compound Name: (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]
• PubChem CID: 155486208
• Molecular Formula: C27H32ClIN2O2
• Molecular Weight: 578.92 g/mol
• Exact Mass: 578.12
• IUPAC Name: (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]
• SMILES: C=C[C@@H](COC)N1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(I)cc21
• InChI: InChI=1S/C27H32ClIN2O2/c1-3-22(16-32-2)31-12-10-23(31)15-30-17-27(18-33-26-9-7-21(29)14-25(26)30)11-4-5-19-13-20(28)6-8-24(19)27/h3,6-9,13-14,22-23H,1,4-5,10-12,15-18H2,2H3/t22-,23-,27-/m0/s1
• InChIKey: UNKDLLAJFUDOMH-WCYRKSIYSA-N
• XLogP: 5.69
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.92
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

The IUPAC name of (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] (CID 155486208) is (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine].

What is the SMILES notation for (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

The canonical SMILES for (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] is C=C[C@@H](COC)N1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(I)cc21.

What is the InChIKey of (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

The InChIKey is UNKDLLAJFUDOMH-WCYRKSIYSA-N. The full InChI is InChI=1S/C27H32ClIN2O2/c1-3-22(16-32-2)31-12-10-23(31)15-30-17-27(18-33-26-9-7-21(29)14-25(26)30)11-4-5-19-13-20(28)6-8-24(19)27/h3,6-9,13-14,22-23H,1,4-5,10-12,15-18H2,2H3/t22-,23-,27-/m0/s1.

What are the key properties of (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

(4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] has a molecular weight of 578.92 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] is sourced from PubChem (CID 155486208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).