[(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

C20H22N4O3 — CID 131697275

IUPAC[(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
SMILESO=C(c1cnn2ccccc12)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1
InChIInChI=1S/C20H22N4O3/c25-20(17-9-21-24-5-2-1-3-18(17)24)23-12-16-11-22(6-8-27-19(16)13-23)10-15-4-7-26-14-15/h1-5,7,9,14,16,19H,6,8,10-13H2/t16-,19+/m0/s1
InChIKeyVTBJABPQZOGNMQ-QFBILLFUSA-N
MW366.42 g/mol
LogP1.90
Rot. Bonds3

About [(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

[(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 (PubChem CID 131697275) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131697275
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name[(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
SMILESO=C(c1cnn2ccccc12)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1
InChIInChI=1S/C20H22N4O3/c25-20(17-9-21-24-5-2-1-3-18(17)24)23-12-16-11-22(6-8-27-19(16)13-23)10-15-4-7-26-14-15/h1-5,7,9,14,16,19H,6,8,10-13H2/t16-,19+/m0/s1
InChIKeyVTBJABPQZOGNMQ-QFBILLFUSA-N
XLogP1.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Launch Full Analysis

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
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
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
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
[(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
(3-amino-5-methylpiperidin-1-yl)-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103120978
[(3S)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 107224385
(5-aminopyrazolo[1,5-a]pyridin-3-yl)-(2-benzylmorpholin-4-yl)methanone
CID 154785720
[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829144
(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-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyridin-4-ylmethanone
CID 97420397

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cnn2ccccc12)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is VTBJABPQZOGNMQ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-20(17-9-21-24-5-2-1-3-18(17)24)23-12-16-11-22(6-8-27-19(16)13-23)10-15-4-7-26-14-15/h1-5,7,9,14,16,19H,6,8,10-13H2/t16-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 366.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131697275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).