[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

C20H24N2O4 — CID 72896122

IUPAC[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)no1
InChIInChI=1S/C20H24N2O4/c1-2-5-16-8-17(21-26-16)19(24)22-10-15-11-25-18-7-4-3-6-14(18)9-20(15,12-22)13-23/h3-4,6-8,15,23H,2,5,9-13H2,1H3/t15-,20-/m0/s1
InChIKeyOYCPCDQEMANULP-YWZLYKJASA-N
MW356.42 g/mol
LogP2.31
Rot. Bonds4

About [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 72896122) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID72896122
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)no1
InChIInChI=1S/C20H24N2O4/c1-2-5-16-8-17(21-26-16)19(24)22-10-15-11-25-18-7-4-3-6-14(18)9-20(15,12-22)13-23/h3-4,6-8,15,23H,2,5,9-13H2,1H3/t15-,20-/m0/s1
InChIKeyOYCPCDQEMANULP-YWZLYKJASA-N
XLogP2.31
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (CID 72896122) is [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is CCCc1cc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)no1.
What is the InChIKey of [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is OYCPCDQEMANULP-YWZLYKJASA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-5-16-8-17(21-26-16)19(24)22-10-15-11-25-18-7-4-3-6-14(18)9-20(15,12-22)13-23/h3-4,6-8,15,23H,2,5,9-13H2,1H3/t15-,20-/m0/s1.
What are the key properties of [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 356.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 72896122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).