[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone

C16H24N4O2 — CID 97420218

IUPAC[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1
InChIInChI=1S/C16H24N4O2/c1-18-5-4-14(17-18)16(21)20-10-13-9-19(8-12-2-3-12)6-7-22-15(13)11-20/h4-5,12-13,15H,2-3,6-11H2,1H3/t13-,15+/m0/s1
InChIKeyWBNIPXLKBJPZSO-DZGCQCFKSA-N
MW304.39 g/mol
LogP0.60
Rot. Bonds3

About [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone

[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 97420218) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID97420218
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1
InChIInChI=1S/C16H24N4O2/c1-18-5-4-14(17-18)16(21)20-10-13-9-19(8-12-2-3-12)6-7-22-15(13)11-20/h4-5,12-13,15H,2-3,6-11H2,1H3/t13-,15+/m0/s1
InChIKeyWBNIPXLKBJPZSO-DZGCQCFKSA-N
XLogP0.60
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

2,6-dimethyl-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]morpholine
CID 5057975
[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
CID 97420268
[8-(Cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 118744599
{(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-pyrrolidinyl}methanol
CID 72904642
{(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol
CID 72893701
[3-(cyclopropylmethoxy)-1-pyrrolidinyl](1-ethyl-1H-pyrazol-5-yl)methanone
CID 91919422
1-ethyl-N-(1-methylpiperidin-4-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrazole-3-carboxamide
CID 99739991
N-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 125519306
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022557
(1-ethylpyrazol-3-yl)-[(4S)-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164631154
N-[(3S)-oxolan-3-yl]-N,2-di(propan-2-yl)pyrazole-3-carboxamide
CID 164643271
4-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
CID 70734993

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone (CID 97420218) is [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1.
What is the InChIKey of [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is WBNIPXLKBJPZSO-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-18-5-4-14(17-18)16(21)20-10-13-9-19(8-12-2-3-12)6-7-22-15(13)11-20/h4-5,12-13,15H,2-3,6-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone?
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97420218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).