2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C31H38ClNO5 — CID 166674596

About 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166674596) has the molecular formula C31H38ClNO5 and a molecular weight of 540.10 g/mol. Its IUPAC name is 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166674596
• Molecular Formula: C31H38ClNO5
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)[C@@]1(C)CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OCC(C)C)cc21
• InChI: InChI=1S/C31H38ClNO5/c1-20(2)17-37-28(34)22-7-10-27-26(15-22)33(16-23-11-13-30(23,3)29(35)36-4)18-31(19-38-27)12-5-6-21-14-24(32)8-9-25(21)31/h7-10,14-15,20,23H,5-6,11-13,16-19H2,1-4H3/t23-,30-,31-/m0/s1
• InChIKey: KWUFOLKWCSMIQN-ANZMCEIWSA-N
• XLogP: 6.22
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166674596) is 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)[C@@]1(C)CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OCC(C)C)cc21.

What is the InChIKey of 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is KWUFOLKWCSMIQN-ANZMCEIWSA-N. The full InChI is InChI=1S/C31H38ClNO5/c1-20(2)17-37-28(34)22-7-10-27-26(15-22)33(16-23-11-13-30(23,3)29(35)36-4)18-31(19-38-27)12-5-6-21-14-24(32)8-9-25(21)31/h7-10,14-15,20,23H,5-6,11-13,16-19H2,1-4H3/t23-,30-,31-/m0/s1.

What are the key properties of 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 540.10 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166674596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).