(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine

C41H59ClN4O7S — CID 159377888

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine (PubChem CID 159377888) has the molecular formula C41H59ClN4O7S and a molecular weight of 787.46 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine
• PubChem CID: 159377888
• Molecular Formula: C41H59ClN4O7S
• Molecular Weight: 787.46 g/mol
• Exact Mass: 786.38
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine
• SMILES: C1CN(C2COC2)CCN1.C=C[C@H](C)[C@H](C)CS(N)(=O)=O.C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C27H30ClNO4.C7H14N2O.C7H15NO2S/c1-2-24(30)21-8-5-19(21)14-29-15-27(11-3-4-17-12-20(28)7-9-22(17)27)16-33-25-10-6-18(26(31)32)13-23(25)29;1-3-9(4-2-8-1)7-5-10-6-7;1-4-6(2)7(3)5-11(8,9)10/h2,6-7,9-10,12-13,19,21,24,30H,1,3-5,8,11,14-16H2,(H,31,32);7-8H,1-6H2;4,6-7H,1,5H2,2-3H3,(H2,8,9,10)/t19-,21+,24-,27-;;6-,7+/m0.0/s1
• InChIKey: LKNWJXFQRRHUOM-KKPRNONCSA-N
• XLogP: 5.11
• TPSA: 154.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.46
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine (CID 159377888) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine is C1CN(C2COC2)CCN1.C=C[C@H](C)[C@H](C)CS(N)(=O)=O.C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine?

The InChIKey is LKNWJXFQRRHUOM-KKPRNONCSA-N. The full InChI is InChI=1S/C27H30ClNO4.C7H14N2O.C7H15NO2S/c1-2-24(30)21-8-5-19(21)14-29-15-27(11-3-4-17-12-20(28)7-9-22(17)27)16-33-25-10-6-18(26(31)32)13-23(25)29;1-3-9(4-2-8-1)7-5-10-6-7;1-4-6(2)7(3)5-11(8,9)10/h2,6-7,9-10,12-13,19,21,24,30H,1,3-5,8,11,14-16H2,(H,31,32);7-8H,1-6H2;4,6-7H,1,5H2,2-3H3,(H2,8,9,10)/t19-,21+,24-,27-;;6-,7+/m0.0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine has a molecular weight of 787.46 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2S,3S)-2,3-dimethylpent-4-ene-1-sulfonamide;1-(oxetan-3-yl)piperazine is sourced from PubChem (CID 159377888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).