(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C17H24N4O4 — CID 154816866

IUPAC(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1
InChIInChI=1S/C17H24N4O4/c1-10-12(11(2)19-17(24)18-10)4-5-16(23)21-8-13-14(9-21)25-7-6-15(22)20(13)3/h13-14H,4-9H2,1-3H3,(H,18,19,24)/t13-,14-/m0/s1
InChIKeyIVZBOEGPMLNRRA-KBPBESRZSA-N
MW348.40 g/mol
LogP-0.22
Rot. Bonds3

About (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154816866) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154816866
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1
InChIInChI=1S/C17H24N4O4/c1-10-12(11(2)19-17(24)18-10)4-5-16(23)21-8-13-14(9-21)25-7-6-15(22)20(13)3/h13-14H,4-9H2,1-3H3,(H,18,19,24)/t13-,14-/m0/s1
InChIKeyIVZBOEGPMLNRRA-KBPBESRZSA-N
XLogP-0.22
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Related Compounds

(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
CID 163333401
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
(5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
CID 155972480
(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156586775
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
4,6-dimethyl-5-[3-oxo-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 95188207
ethyl 4-[(5aS,8aS)-5-methyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepine-7-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154820815
5-[3-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 95721623
5-[3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 70727298
4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-2-one
CID 60692369
(5R)-2-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97146542
4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one
CID 72881915

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154816866) is (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is IVZBOEGPMLNRRA-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-10-12(11(2)19-17(24)18-10)4-5-16(23)21-8-13-14(9-21)25-7-6-15(22)20(13)3/h13-14H,4-9H2,1-3H3,(H,18,19,24)/t13-,14-/m0/s1.
What are the key properties of (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 348.40 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154816866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).