(4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine

C40H58ClN3O4S — CID 142443545

About (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine

(4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine (PubChem CID 142443545) has the molecular formula C40H58ClN3O4S and a molecular weight of 712.44 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine
• PubChem CID: 142443545
• Molecular Formula: C40H58ClN3O4S
• Molecular Weight: 712.44 g/mol
• Exact Mass: 711.38
• IUPAC Name: (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine
• SMILES: CC/C=C/[C@](C)(OC)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CN1CCCCC1
• InChI: InChI=1S/C34H45ClN2O4S.C6H13N/c1-6-7-16-33(4,40-5)28-13-10-26(28)20-37-21-34(17-8-9-24-18-27(35)12-14-29(24)34)22-41-31-15-11-25(19-30(31)37)32(38)36-42(39)23(2)3;1-7-5-3-2-4-6-7/h7,11-12,14-16,18-19,23,26,28H,6,8-10,13,17,20-22H2,1-5H3,(H,36,38);2-6H2,1H3/b16-7+;/t26?,28?,33-,34-,42?;/m0./s1
• InChIKey: OHKZYNPXFQYPDG-PWNMFHBCSA-N
• XLogP: 8.11
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.44
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine?

The IUPAC name of (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine (CID 142443545) is (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine.

What is the SMILES notation for (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine?

The canonical SMILES for (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine is CC/C=C/[C@](C)(OC)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CN1CCCCC1.

What is the InChIKey of (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine?

The InChIKey is OHKZYNPXFQYPDG-PWNMFHBCSA-N. The full InChI is InChI=1S/C34H45ClN2O4S.C6H13N/c1-6-7-16-33(4,40-5)28-13-10-26(28)20-37-21-34(17-8-9-24-18-27(35)12-14-29(24)34)22-41-31-15-11-25(19-30(31)37)32(38)36-42(39)23(2)3;1-7-5-3-2-4-6-7/h7,11-12,14-16,18-19,23,26,28H,6,8-10,13,17,20-22H2,1-5H3,(H,36,38);2-6H2,1H3/b16-7+;/t26?,28?,33-,34-,42?;/m0./s1.

What are the key properties of (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine?

(4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine has a molecular weight of 712.44 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine is sourced from PubChem (CID 142443545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).