1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one

C18H21N3O3 — CID 94643325

IUPAC1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
SMILESO=C(CCn1ncc(=O)c2ccccc21)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H21N3O3/c22-16-12-19-21(14-5-2-1-4-13(14)16)9-8-18(23)20-10-11-24-17-7-3-6-15(17)20/h1-2,4-5,12,15,17H,3,6-11H2/t15-,17+/m0/s1
InChIKeyVGGQDWBHRMTWDU-DOTOQJQBSA-N
MW327.38 g/mol
LogP1.57
Rot. Bonds3

About 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one

1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one (PubChem CID 94643325) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
PubChem CID94643325
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
SMILESO=C(CCn1ncc(=O)c2ccccc21)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H21N3O3/c22-16-12-19-21(14-5-2-1-4-13(14)16)9-8-18(23)20-10-11-24-17-7-3-6-15(17)20/h1-2,4-5,12,15,17H,3,6-11H2/t15-,17+/m0/s1
InChIKeyVGGQDWBHRMTWDU-DOTOQJQBSA-N
XLogP1.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one with MolForge

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Related Compounds

1-[3-[(2S)-2-cyclopentylpyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 94637302
1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9489683
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone
CID 129370161
1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 126776520
N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 94632802
1-[3-oxo-3-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]propyl]cinnolin-4-one
CID 51926193
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]quinoxalin-2-one
CID 56819209
(2R)-4-[2-(4-oxocinnolin-1-yl)acetyl]morpholine-2-carboxylic acid
CID 129352878
1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]cinnolin-4-one
CID 120815195
4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 56798563
3-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]-8-methylquinazolin-4-one
CID 94486962

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one?
The IUPAC name of 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one (CID 94643325) is 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one.
What is the SMILES notation for 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one?
The canonical SMILES for 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one is O=C(CCn1ncc(=O)c2ccccc21)N1CCO[C@@H]2CCC[C@@H]21.
What is the InChIKey of 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one?
The InChIKey is VGGQDWBHRMTWDU-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16-12-19-21(14-5-2-1-4-13(14)16)9-8-18(23)20-10-11-24-17-7-3-6-15(17)20/h1-2,4-5,12,15,17H,3,6-11H2/t15-,17+/m0/s1.
What are the key properties of 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one?
1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one has a molecular weight of 327.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one is sourced from PubChem (CID 94643325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).