1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C18H25N3O4 — CID 110213803

IUPAC1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1ccc2c(c1)C(=O)NCC1(CCCN(C(=O)CCCN)C1)O2
InChIInChI=1S/C18H25N3O4/c1-24-13-5-6-15-14(10-13)17(23)20-11-18(25-15)7-3-9-21(12-18)16(22)4-2-8-19/h5-6,10H,2-4,7-9,11-12,19H2,1H3,(H,20,23)
InChIKeyKRDAIXYDDHVQMG-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.92
Rot. Bonds4

About 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 110213803) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID110213803
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1ccc2c(c1)C(=O)NCC1(CCCN(C(=O)CCCN)C1)O2
InChIInChI=1S/C18H25N3O4/c1-24-13-5-6-15-14(10-13)17(23)20-11-18(25-15)7-3-9-21(12-18)16(22)4-2-8-19/h5-6,10H,2-4,7-9,11-12,19H2,1H3,(H,20,23)
InChIKeyKRDAIXYDDHVQMG-UHFFFAOYSA-N
XLogP0.92
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one with MolForge

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Related Compounds

1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213187
(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92598752
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 51585751
1'-[2-(2-fluorophenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213208
N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
CID 110213519
(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92599839
8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 46962509
1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213197
1'-[4-(4-ethylphenoxy)butanoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758828
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015
6-methoxy-1'-(oxolane-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735613

Frequently Asked Questions

What is the IUPAC name of 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 110213803) is 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is COc1ccc2c(c1)C(=O)NCC1(CCCN(C(=O)CCCN)C1)O2.
What is the InChIKey of 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is KRDAIXYDDHVQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-24-13-5-6-15-14(10-13)17(23)20-11-18(25-15)7-3-9-21(12-18)16(22)4-2-8-19/h5-6,10H,2-4,7-9,11-12,19H2,1H3,(H,20,23).
What are the key properties of 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 347.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 110213803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).