4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one

C19H29N3O4S — CID 46966303

IUPAC4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(C(=O)CCCN)CC1)O2
InChIInChI=1S/C19H29N3O4S/c1-15-5-6-17-16(12-15)13-22(27(2,24)25)14-19(26-17)7-10-21(11-8-19)18(23)4-3-9-20/h5-6,12H,3-4,7-11,13-14,20H2,1-2H3
InChIKeyVERKTQIYEIPIBH-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.25
Rot. Bonds4

About 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one

4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one (PubChem CID 46966303) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one
PubChem CID46966303
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(C(=O)CCCN)CC1)O2
InChIInChI=1S/C19H29N3O4S/c1-15-5-6-17-16(12-15)13-22(27(2,24)25)14-19(26-17)7-10-21(11-8-19)18(23)4-3-9-20/h5-6,12H,3-4,7-11,13-14,20H2,1-2H3
InChIKeyVERKTQIYEIPIBH-UHFFFAOYSA-N
XLogP1.25
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one?
The IUPAC name of 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one (CID 46966303) is 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one is Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(C(=O)CCCN)CC1)O2.
What is the InChIKey of 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one?
The InChIKey is VERKTQIYEIPIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15-5-6-17-16(12-15)13-22(27(2,24)25)14-19(26-17)7-10-21(11-8-19)18(23)4-3-9-20/h5-6,12H,3-4,7-11,13-14,20H2,1-2H3.
What are the key properties of 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one?
4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one has a molecular weight of 395.53 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one is sourced from PubChem (CID 46966303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).