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

C18H26N4O2 — CID 131684210

IUPAC1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESC=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1
InChIInChI=1S/C18H26N4O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15/h2,10-11,14,16-17H,1,3-9,12-13H2/t16-,17-/m1/s1
InChIKeyPSXUMSWRRLBDPJ-IAGOWNOFSA-N
MW330.43 g/mol
LogP1.14
Rot. Bonds5

About 1-[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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 131684210) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131684210
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESC=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1
InChIInChI=1S/C18H26N4O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15/h2,10-11,14,16-17H,1,3-9,12-13H2/t16-,17-/m1/s1
InChIKeyPSXUMSWRRLBDPJ-IAGOWNOFSA-N
XLogP1.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(5aR,9aS)-4-prop-2-enyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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)-3-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155560695
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97415738
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514174
1-[(2R)-2-tert-butylmorpholin-4-yl]-3-pyrimidin-5-ylpropan-1-one
CID 125143776
[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 97514475
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone
CID 131684964
1-[4-[2-(Dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869320
1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869392
1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 171693722

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131684210) is 1-[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one is C=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1.
What is the InChIKey of 1-[(5aR,9aS)-4-prop-2-enyl-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 PSXUMSWRRLBDPJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15/h2,10-11,14,16-17H,1,3-9,12-13H2/t16-,17-/m1/s1.
What are the key properties of 1-[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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 330.43 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-prop-2-enyl-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 131684210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).