7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]

C21H33N3O3S — CID 92559990

IUPAC7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CCN3CCCC3)CC1)O2
InChIInChI=1S/C21H33N3O3S/c1-18-5-6-20-19(15-18)16-24(28(2,25)26)17-21(27-20)7-11-23(12-8-21)14-13-22-9-3-4-10-22/h5-6,15H,3-4,7-14,16-17H2,1-2H3
InChIKeyHGTHRGPMWMOCRI-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.08
Rot. Bonds4

About 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]

7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (PubChem CID 92559990) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
PubChem CID92559990
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CCN3CCCC3)CC1)O2
InChIInChI=1S/C21H33N3O3S/c1-18-5-6-20-19(15-18)16-24(28(2,25)26)17-21(27-20)7-11-23(12-8-21)14-13-22-9-3-4-10-22/h5-6,15H,3-4,7-14,16-17H2,1-2H3
InChIKeyHGTHRGPMWMOCRI-UHFFFAOYSA-N
XLogP2.08
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (CID 92559990) is 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CCN3CCCC3)CC1)O2.
What is the InChIKey of 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The InChIKey is HGTHRGPMWMOCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-18-5-6-20-19(15-18)16-24(28(2,25)26)17-21(27-20)7-11-23(12-8-21)14-13-22-9-3-4-10-22/h5-6,15H,3-4,7-14,16-17H2,1-2H3.
What are the key properties of 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] has a molecular weight of 407.58 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 92559990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).