1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone

C18H22N4O4 — CID 131696608

IUPAC1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@@H]3CN(Cc4ccoc4)CCO[C@@H]3C2)[nH]n1
InChIInChI=1S/C18H22N4O4/c1-12(23)15-6-16(20-19-15)18(24)22-9-14-8-21(3-5-26-17(14)10-22)7-13-2-4-25-11-13/h2,4,6,11,14,17H,3,5,7-10H2,1H3,(H,19,20)/t14-,17+/m0/s1
InChIKeyHBNDAYKOEIIESQ-WMLDXEAASA-N
MW358.40 g/mol
LogP1.18
Rot. Bonds4

About 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone

1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone (PubChem CID 131696608) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone
PubChem CID131696608
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@@H]3CN(Cc4ccoc4)CCO[C@@H]3C2)[nH]n1
InChIInChI=1S/C18H22N4O4/c1-12(23)15-6-16(20-19-15)18(24)22-9-14-8-21(3-5-26-17(14)10-22)7-13-2-4-25-11-13/h2,4,6,11,14,17H,3,5,7-10H2,1H3,(H,19,20)/t14-,17+/m0/s1
InChIKeyHBNDAYKOEIIESQ-WMLDXEAASA-N
XLogP1.18
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone with MolForge

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Related Compounds

[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893636
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-3-yl)methanone
CID 97420329
[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 131697275
1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone
CID 131688050
1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444
1-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-2-ylethanone
CID 97420419
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-2-yl)methanone
CID 97420328
1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 131691215
(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124797606
(5aS,8aS)-4-(furan-3-ylmethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97474971
3-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyridazin-6-one
CID 131691221
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841130

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone (CID 131696608) is 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2C[C@@H]3CN(Cc4ccoc4)CCO[C@@H]3C2)[nH]n1.
What is the InChIKey of 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone?
The InChIKey is HBNDAYKOEIIESQ-WMLDXEAASA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(23)15-6-16(20-19-15)18(24)22-9-14-8-21(3-5-26-17(14)10-22)7-13-2-4-25-11-13/h2,4,6,11,14,17H,3,5,7-10H2,1H3,(H,19,20)/t14-,17+/m0/s1.
What are the key properties of 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone?
1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone has a molecular weight of 358.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 131696608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).