(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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine

C43H66ClIN4O7S — CID 158047851

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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine

(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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine (PubChem CID 158047851) has the molecular formula C43H66ClIN4O7S and a molecular weight of 945.45 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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine.

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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine
• PubChem CID: 158047851
• Molecular Formula: C43H66ClIN4O7S
• Molecular Weight: 945.45 g/mol
• Exact Mass: 944.34
• 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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine
• SMILES: C=CC[C@H](C)[C@@H](COC)S(N)(=O)=O.C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.CC(C)N1CCNCC1.CI
• InChI: InChI=1S/C27H30ClNO4.C8H17NO3S.C7H16N2.CH3I/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;1-4-5-7(2)8(6-12-3)13(9,10)11;1-7(2)9-5-3-8-4-6-9;1-2/h2,6-7,9-10,12-13,19,21,24,30H,1,3-5,8,11,14-16H2,(H,31,32);4,7-8H,1,5-6H2,2-3H3,(H2,9,10,11);7-8H,3-6H2,1-2H3;1H3/t19-,21+,24-,27-;7-,8+;;/m00../s1
• InChIKey: FJCYVNKXBCRQAM-ZMNOHELQSA-N
• XLogP: 6.94
• TPSA: 154.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.45
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine?

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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine (CID 158047851) 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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine.

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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine?

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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine is C=CC[C@H](C)[C@@H](COC)S(N)(=O)=O.C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.CC(C)N1CCNCC1.CI.

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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine?

The InChIKey is FJCYVNKXBCRQAM-ZMNOHELQSA-N. The full InChI is InChI=1S/C27H30ClNO4.C8H17NO3S.C7H16N2.CH3I/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;1-4-5-7(2)8(6-12-3)13(9,10)11;1-7(2)9-5-3-8-4-6-9;1-2/h2,6-7,9-10,12-13,19,21,24,30H,1,3-5,8,11,14-16H2,(H,31,32);4,7-8H,1,5-6H2,2-3H3,(H2,9,10,11);7-8H,3-6H2,1-2H3;1H3/t19-,21+,24-,27-;7-,8+;;/m00../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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine?

(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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine has a molecular weight of 945.45 g/mol, XLogP of 6.94, 12 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;iodomethane;(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide;1-propan-2-ylpiperazine is sourced from PubChem (CID 158047851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).