1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one

C16H24N4O2 — CID 131684181

IUPAC1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1
InChIInChI=1S/C16H24N4O2/c1-19-6-7-22-15-11-20(5-4-14(15)10-19)16(21)3-2-13-8-17-12-18-9-13/h8-9,12,14-15H,2-7,10-11H2,1H3/t14-,15-/m1/s1
InChIKeyNCGISOYOVXBJMC-HUUCEWRRSA-N
MW304.39 g/mol
LogP0.59
Rot. Bonds3

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

1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131684181) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131684181
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1
InChIInChI=1S/C16H24N4O2/c1-19-6-7-22-15-11-20(5-4-14(15)10-19)16(21)3-2-13-8-17-12-18-9-13/h8-9,12,14-15H,2-7,10-11H2,1H3/t14-,15-/m1/s1
InChIKeyNCGISOYOVXBJMC-HUUCEWRRSA-N
XLogP0.59
TPSA58.56 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 ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one with MolForge

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Related Compounds

2-(2-Methoxyethyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70769782
1-[(5aR,9aS)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97511587
2-Methyl-1-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one
CID 118739023
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155544399
[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155549657
(1S,5R,6S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155556184
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155557263
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155560695
(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155561605
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404426
(1R,5S,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404461
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97415738

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131684181) is 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one is CN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1.
What is the InChIKey of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is NCGISOYOVXBJMC-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-19-6-7-22-15-11-20(5-4-14(15)10-19)16(21)3-2-13-8-17-12-18-9-13/h8-9,12,14-15H,2-7,10-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 304.39 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131684181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).