3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C17H22N2O3S — CID 56884639

IUPAC3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1CC2(CCN(C(=O)c3cc4c(s3)CCCCC4)C2)OC1=O
InChIInChI=1S/C17H22N2O3S/c1-18-10-17(22-16(18)21)7-8-19(11-17)15(20)14-9-12-5-3-2-4-6-13(12)23-14/h9H,2-8,10-11H2,1H3
InChIKeyHXBMYJIFAJXEAU-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.68
Rot. Bonds1

About 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 56884639) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID56884639
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1CC2(CCN(C(=O)c3cc4c(s3)CCCCC4)C2)OC1=O
InChIInChI=1S/C17H22N2O3S/c1-18-10-17(22-16(18)21)7-8-19(11-17)15(20)14-9-12-5-3-2-4-6-13(12)23-14/h9H,2-8,10-11H2,1H3
InChIKeyHXBMYJIFAJXEAU-UHFFFAOYSA-N
XLogP2.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one with MolForge

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Related Compounds

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CID 80707284
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
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(5R)-3-methyl-9-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 126444687
(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97204101
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250756
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890
(5S)-9-(5-chlorothiophene-2-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99981305
(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977
6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175427
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724435

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 56884639) is 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CN1CC2(CCN(C(=O)c3cc4c(s3)CCCCC4)C2)OC1=O.
What is the InChIKey of 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is HXBMYJIFAJXEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-18-10-17(22-16(18)21)7-8-19(11-17)15(20)14-9-12-5-3-2-4-6-13(12)23-14/h9H,2-8,10-11H2,1H3.
What are the key properties of 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 334.44 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 56884639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).