(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol

C127H150Cl4N4O17 — CID 158058140

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol

(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (PubChem CID 158058140) has the molecular formula C127H150Cl4N4O17 and a molecular weight of 2146.42 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
• PubChem CID: 158058140
• Molecular Formula: C127H150Cl4N4O17
• Molecular Weight: 2146.42 g/mol
• Exact Mass: 2142.98
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
• SMILES: C=C[C@@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1.C=C[C@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1
• InChI: InChI=1S/3C32H38ClNO4.C31H36ClNO5/c3*1-3-32(36)13-14-37-30(17-32)26-9-6-24(26)18-34-19-31(12-4-5-23-15-25(33)8-10-27(23)31)20-38-29-11-7-22(21(2)35)16-28(29)34;1-2-31(36)12-13-37-28(16-31)24-8-5-22(24)17-33-18-30(11-3-4-20-14-23(32)7-9-25(20)30)19-38-27-10-6-21(29(34)35)15-26(27)33/h3*3,7-8,10-11,15-16,24,26,30,35-36H,1-2,4-6,9,12-14,17-20H2;2,6-7,9-10,14-15,22,24,28,36H,1,3-5,8,11-13,16-19H2,(H,34,35)/t24-,26+,30+,31-,32+;24-,26+,30-,31-,32+;24-,26+,30-,31-,32-;22-,24+,28+,30-,31-/m0000/s1
• InChIKey: FKHYMXVIMZTXBI-MAGVMHJGSA-N
• XLogP: 25.03
• TPSA: 265.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2146.42
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (CID 158058140) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol is C=C[C@@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1.C=C[C@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?

The InChIKey is FKHYMXVIMZTXBI-MAGVMHJGSA-N. The full InChI is InChI=1S/3C32H38ClNO4.C31H36ClNO5/c3*1-3-32(36)13-14-37-30(17-32)26-9-6-24(26)18-34-19-31(12-4-5-23-15-25(33)8-10-27(23)31)20-38-29-11-7-22(21(2)35)16-28(29)34;1-2-31(36)12-13-37-28(16-31)24-8-5-22(24)17-33-18-30(11-3-4-20-14-23(32)7-9-25(20)30)19-38-27-10-6-21(29(34)35)15-26(27)33/h3*3,7-8,10-11,15-16,24,26,30,35-36H,1-2,4-6,9,12-14,17-20H2;2,6-7,9-10,14-15,22,24,28,36H,1,3-5,8,11-13,16-19H2,(H,34,35)/t24-,26+,30+,31-,32+;24-,26+,30-,31-,32+;24-,26+,30-,31-,32-;22-,24+,28+,30-,31-/m0000/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol has a molecular weight of 2146.42 g/mol, XLogP of 25.03, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol is sourced from PubChem (CID 158058140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).