(2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]

C33H39N5O2 — CID 168912502

IUPAC(2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]
SMILESCOc1ccc(CN2COCC3(C[C@H](C)N(Cc4ccccc4)[C@H](c4cn(C)nn4)C3)c3ccc(C)cc32)cc1
InChIInChI=1S/C33H39N5O2/c1-24-10-15-29-31(16-24)37(19-27-11-13-28(39-4)14-12-27)23-40-22-33(29)17-25(2)38(20-26-8-6-5-7-9-26)32(18-33)30-21-36(3)35-34-30/h5-16,21,25,32H,17-20,22-23H2,1-4H3/t25-,32-,33?/m0/s1
InChIKeyCJCXPRSVKYGBBX-JQXBJYDYSA-N
MW537.71 g/mol
LogP5.79
Rot. Bonds6

About (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]

(2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine] (PubChem CID 168912502) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]
PubChem CID168912502
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name(2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]
SMILESCOc1ccc(CN2COCC3(C[C@H](C)N(Cc4ccccc4)[C@H](c4cn(C)nn4)C3)c3ccc(C)cc32)cc1
InChIInChI=1S/C33H39N5O2/c1-24-10-15-29-31(16-24)37(19-27-11-13-28(39-4)14-12-27)23-40-22-33(29)17-25(2)38(20-26-8-6-5-7-9-26)32(18-33)30-21-36(3)35-34-30/h5-16,21,25,32H,17-20,22-23H2,1-4H3/t25-,32-,33?/m0/s1
InChIKeyCJCXPRSVKYGBBX-JQXBJYDYSA-N
XLogP5.79
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]?
The IUPAC name of (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine] (CID 168912502) is (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine].
What is the SMILES notation for (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]?
The canonical SMILES for (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine] is COc1ccc(CN2COCC3(C[C@H](C)N(Cc4ccccc4)[C@H](c4cn(C)nn4)C3)c3ccc(C)cc32)cc1.
What is the InChIKey of (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]?
The InChIKey is CJCXPRSVKYGBBX-JQXBJYDYSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-24-10-15-29-31(16-24)37(19-27-11-13-28(39-4)14-12-27)23-40-22-33(29)17-25(2)38(20-26-8-6-5-7-9-26)32(18-33)30-21-36(3)35-34-30/h5-16,21,25,32H,17-20,22-23H2,1-4H3/t25-,32-,33?/m0/s1.
What are the key properties of (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine]?
(2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine] has a molecular weight of 537.71 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S)-1'-benzyl-1-[(4-methoxyphenyl)methyl]-2',8-dimethyl-6'-(1-methyltriazol-4-yl)spiro[2,4-dihydro-3,1-benzoxazepine-5,4'-piperidine] is sourced from PubChem (CID 168912502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).