(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C19H20N2O4S — CID 92598752

IUPAC(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1ccc2c(c1)O[C@@]1(CCCN(C(=O)c3cccs3)C1)CNC2=O
InChIInChI=1S/C19H20N2O4S/c1-24-13-5-6-14-15(10-13)25-19(11-20-17(14)22)7-3-8-21(12-19)18(23)16-4-2-9-26-16/h2,4-6,9-10H,3,7-8,11-12H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyRLGVPSKFTPHLAH-IBGZPJMESA-N
MW372.45 g/mol
LogP2.55
Rot. Bonds2

About (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 92598752) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID92598752
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1ccc2c(c1)O[C@@]1(CCCN(C(=O)c3cccs3)C1)CNC2=O
InChIInChI=1S/C19H20N2O4S/c1-24-13-5-6-14-15(10-13)25-19(11-20-17(14)22)7-3-8-21(12-19)18(23)16-4-2-9-26-16/h2,4-6,9-10H,3,7-8,11-12H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyRLGVPSKFTPHLAH-IBGZPJMESA-N
XLogP2.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-1'-(thiophene-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735730
8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 95852977
1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 46954771
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213187
1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213803
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
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'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213188
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015
1'-(2-methylpyridine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213186
(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92599839
1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110245238

Frequently Asked Questions

What is the IUPAC name of (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 92598752) is (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is COc1ccc2c(c1)O[C@@]1(CCCN(C(=O)c3cccs3)C1)CNC2=O.
What is the InChIKey of (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is RLGVPSKFTPHLAH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-24-13-5-6-14-15(10-13)25-19(11-20-17(14)22)7-3-8-21(12-19)18(23)16-4-2-9-26-16/h2,4-6,9-10H,3,7-8,11-12H2,1H3,(H,20,22)/t19-/m0/s1.
What are the key properties of (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 372.45 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 92598752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).