7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C17H20N4O4 — CID 94103454

IUPAC7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CCO[C@@H]4CCCC[C@H]43)nc21
InChIInChI=1S/C17H20N4O4/c1-20-14-10(15(22)19-17(20)24)6-7-11(18-14)16(23)21-8-9-25-13-5-3-2-4-12(13)21/h6-7,12-13H,2-5,8-9H2,1H3,(H,19,22,24)/t12-,13-/m1/s1
InChIKeyAYRNUDRAVDUYKQ-CHWSQXEVSA-N
MW344.37 g/mol
LogP0.41
Rot. Bonds1

About 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 94103454) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID94103454
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CCO[C@@H]4CCCC[C@H]43)nc21
InChIInChI=1S/C17H20N4O4/c1-20-14-10(15(22)19-17(20)24)6-7-11(18-14)16(23)21-8-9-25-13-5-3-2-4-12(13)21/h6-7,12-13H,2-5,8-9H2,1H3,(H,19,22,24)/t12-,13-/m1/s1
InChIKeyAYRNUDRAVDUYKQ-CHWSQXEVSA-N
XLogP0.41
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-methyl-7-[(3R)-3-methylmorpholine-4-carbonyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 37192691
7-(4-cyclopropylpiperazine-1-carbonyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 56799693
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
CID 97066130
1-methyl-7-(4-propan-2-ylpiperazine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 56808272
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
CID 119999024
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone
CID 62242764
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 129370154
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[6-(methylamino)-2-pyridinyl]methanone
CID 62240164
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 94750784
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131

Frequently Asked Questions

What is the IUPAC name of 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 94103454) is 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CCO[C@@H]4CCCC[C@H]43)nc21.
What is the InChIKey of 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is AYRNUDRAVDUYKQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-20-14-10(15(22)19-17(20)24)6-7-11(18-14)16(23)21-8-9-25-13-5-3-2-4-12(13)21/h6-7,12-13H,2-5,8-9H2,1H3,(H,19,22,24)/t12-,13-/m1/s1.
What are the key properties of 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 344.37 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 94103454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).