[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone

C17H21N5O2 — CID 98779007

IUPAC[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CC[C@H]2CN(c3ncccn3)CCO[C@H]2C1
InChIInChI=1S/C17H21N5O2/c23-16(14-3-1-5-18-14)21-8-4-13-11-22(9-10-24-15(13)12-21)17-19-6-2-7-20-17/h1-3,5-7,13,15,18H,4,8-12H2/t13-,15-/m0/s1
InChIKeyWYVUBWCLPCAMLG-ZFWWWQNUSA-N
MW327.39 g/mol
LogP1.17
Rot. Bonds2

About [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone

[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 98779007) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID98779007
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CC[C@H]2CN(c3ncccn3)CCO[C@H]2C1
InChIInChI=1S/C17H21N5O2/c23-16(14-3-1-5-18-14)21-8-4-13-11-22(9-10-24-15(13)12-21)17-19-6-2-7-20-17/h1-3,5-7,13,15,18H,4,8-12H2/t13-,15-/m0/s1
InChIKeyWYVUBWCLPCAMLG-ZFWWWQNUSA-N
XLogP1.17
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
CID 97409985
pyrazin-2-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131657026
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone
CID 133135825
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
CID 131680394
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-3-yl)methanone
CID 131691098
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693273
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylcyclobutyl)methanone
CID 131690974
4-pyrimidin-2-yl-8-(thiophen-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131659151
1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97403439
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 131656710
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
CID 97403369
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869362

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone (CID 98779007) is [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CC[C@H]2CN(c3ncccn3)CCO[C@H]2C1.
What is the InChIKey of [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is WYVUBWCLPCAMLG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-16(14-3-1-5-18-14)21-8-4-13-11-22(9-10-24-15(13)12-21)17-19-6-2-7-20-17/h1-3,5-7,13,15,18H,4,8-12H2/t13-,15-/m0/s1.
What are the key properties of [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone?
[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 327.39 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 98779007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).