(4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]

C28H31ClN2O2 — CID 164787134

About (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]

(4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] (PubChem CID 164787134) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine].

Molecular Properties

• Compound Name: (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]
• PubChem CID: 164787134
• Molecular Formula: C28H31ClN2O2
• Molecular Weight: 463.02 g/mol
• Exact Mass: 462.21
• IUPAC Name: (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]
• SMILES: [C-]#[N+]c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C28H31ClN2O2/c1-4-26(32-3)23-10-7-20(23)16-31-17-28(13-5-6-19-14-21(29)8-11-24(19)28)18-33-27-12-9-22(30-2)15-25(27)31/h4,8-9,11-12,14-15,20,23,26H,1,5-7,10,13,16-18H2,3H3/t20-,23+,26-,28-/m0/s1
• InChIKey: LJYMHKLNNSPJKZ-BXFJNEMGSA-N
• XLogP: 6.59
• TPSA: 26.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

The IUPAC name of (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] (CID 164787134) is (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]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'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

The canonical SMILES for (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] is [C-]#[N+]c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

The InChIKey is LJYMHKLNNSPJKZ-BXFJNEMGSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-4-26(32-3)23-10-7-20(23)16-31-17-28(13-5-6-19-14-21(29)8-11-24(19)28)18-33-27-12-9-22(30-2)15-25(27)31/h4,8-9,11-12,14-15,20,23,26H,1,5-7,10,13,16-18H2,3H3/t20-,23+,26-,28-/m0/s1.

What are the key properties of (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]?

(4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] has a molecular weight of 463.02 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-7'-isocyano-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine] is sourced from PubChem (CID 164787134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).