N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide

C38H48ClN3O6S — CID 170033940

About N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide

N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide (PubChem CID 170033940) has the molecular formula C38H48ClN3O6S and a molecular weight of 710.34 g/mol. Its IUPAC name is N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide
• PubChem CID: 170033940
• Molecular Formula: C38H48ClN3O6S
• Molecular Weight: 710.34 g/mol
• Exact Mass: 709.30
• IUPAC Name: N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide
• SMILES: C=NC(=O)C(C)(C)OC/C=C/[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)NC(=O)C3CCC3)cc21
• InChI: InChI=1S/C38H48ClN3O6S/c1-37(2,36(44)40-3)48-19-7-11-33(46-4)30-15-12-27(30)22-42-23-38(18-6-10-26-20-28(39)13-16-31(26)38)24-47-34-17-14-29(21-32(34)42)49(45)41-35(43)25-8-5-9-25/h7,11,13-14,16-17,20-21,25,27,30,33H,3,5-6,8-10,12,15,18-19,22-24H2,1-2,4H3,(H,41,43)/b11-7+/t27-,30+,33-,38-,49?/m0/s1
• InChIKey: IKJOFGYMPFQESN-MUQYCLIRSA-N
• XLogP: 6.37
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.34
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide?

The IUPAC name of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide (CID 170033940) is N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide.

What is the SMILES notation for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide?

The canonical SMILES for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide is C=NC(=O)C(C)(C)OC/C=C/[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)NC(=O)C3CCC3)cc21.

What is the InChIKey of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide?

The InChIKey is IKJOFGYMPFQESN-MUQYCLIRSA-N. The full InChI is InChI=1S/C38H48ClN3O6S/c1-37(2,36(44)40-3)48-19-7-11-33(46-4)30-15-12-27(30)22-42-23-38(18-6-10-26-20-28(39)13-16-31(26)38)24-47-34-17-14-29(21-32(34)42)49(45)41-35(43)25-8-5-9-25/h7,11,13-14,16-17,20-21,25,27,30,33H,3,5-6,8-10,12,15,18-19,22-24H2,1-2,4H3,(H,41,43)/b11-7+/t27-,30+,33-,38-,49?/m0/s1.

What are the key properties of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide?

N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide has a molecular weight of 710.34 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-methoxy-4-[2-methyl-1-(methylideneamino)-1-oxopropan-2-yl]oxybut-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfinylcyclobutanecarboxamide is sourced from PubChem (CID 170033940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).