[(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

C20H30N4O2 — CID 131690974

IUPAC[(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(C(=O)C4CC(C)C4)CC[C@@H]3C2)nc1
InChIInChI=1S/C20H30N4O2/c1-3-15-10-21-20(22-11-15)24-6-7-26-18-13-23(5-4-16(18)12-24)19(25)17-8-14(2)9-17/h10-11,14,16-18H,3-9,12-13H2,1-2H3/t14?,16-,17?,18-/m1/s1
InChIKeyLGMCERFGKZCMEZ-XYQBIQKZSA-N
MW358.49 g/mol
LogP2.14
Rot. Bonds3

About [(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

[(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 (PubChem CID 131690974) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131690974
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name[(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(C(=O)C4CC(C)C4)CC[C@@H]3C2)nc1
InChIInChI=1S/C20H30N4O2/c1-3-15-10-21-20(22-11-15)24-6-7-26-18-13-23(5-4-16(18)12-24)19(25)17-8-14(2)9-17/h10-11,14,16-18H,3-9,12-13H2,1-2H3/t14?,16-,17?,18-/m1/s1
InChIKeyLGMCERFGKZCMEZ-XYQBIQKZSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131648737
(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124914002
4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155863197
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155840275
[(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
[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 166600805
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
(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
CID 66837618
[(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
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 58567804
[(3R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95463751

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCc1cnc(N2CCO[C@@H]3CN(C(=O)C4CC(C)C4)CC[C@@H]3C2)nc1.
What is the InChIKey of [(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?
The InChIKey is LGMCERFGKZCMEZ-XYQBIQKZSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-15-10-21-20(22-11-15)24-6-7-26-18-13-23(5-4-16(18)12-24)19(25)17-8-14(2)9-17/h10-11,14,16-18H,3-9,12-13H2,1-2H3/t14?,16-,17?,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 358.49 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131690974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).