4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

C27H25N3O4 — CID 70157423

IUPAC4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=NC1=CN1CCN(C(=O)c2ccco2)C2CCCCC21
InChIInChI=1S/C27H25N3O4/c31-26(24-13-6-16-33-24)30-15-14-29(22-11-3-4-12-23(22)30)17-21-27(32)34-25(28-21)20-10-5-8-18-7-1-2-9-19(18)20/h1-2,5-10,13,16-17,22-23H,3-4,11-12,14-15H2
InChIKeyBJICAFIXUDTIGU-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.35
Rot. Bonds3

About 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (PubChem CID 70157423) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
PubChem CID70157423
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=NC1=CN1CCN(C(=O)c2ccco2)C2CCCCC21
InChIInChI=1S/C27H25N3O4/c31-26(24-13-6-16-33-24)30-15-14-29(22-11-3-4-12-23(22)30)17-21-27(32)34-25(28-21)20-10-5-8-18-7-1-2-9-19(18)20/h1-2,5-10,13,16-17,22-23H,3-4,11-12,14-15H2
InChIKeyBJICAFIXUDTIGU-UHFFFAOYSA-N
XLogP4.35
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 10765144
(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
CID 22629324
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260
4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157634
[2-(bromomethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 74554943
1-(furan-2-carbonyl)-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 134008364
2-naphthalen-1-yl-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3964157
(3aR,6aS)-4-(cyclopropylmethyl)-1-(furan-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97402397
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459000
furan-2-yl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348367
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459164
[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 97384312

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (CID 70157423) is 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is O=C1OC(c2cccc3ccccc23)=NC1=CN1CCN(C(=O)c2ccco2)C2CCCCC21.
What is the InChIKey of 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The InChIKey is BJICAFIXUDTIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-26(24-13-6-16-33-24)30-15-14-29(22-11-3-4-12-23(22)30)17-21-27(32)34-25(28-21)20-10-5-8-18-7-1-2-9-19(18)20/h1-2,5-10,13,16-17,22-23H,3-4,11-12,14-15H2.
What are the key properties of 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one has a molecular weight of 455.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is sourced from PubChem (CID 70157423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).