3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid

C16H23N3O6 — CID 58900460

IUPAC3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)O)c(O)c2=O
InChIInChI=1S/C16H23N3O6/c1-16(2,3)25-15(24)18(4)9-7-5-6-8-19-12(9)17-10(14(22)23)11(20)13(19)21/h9,20H,5-8H2,1-4H3,(H,22,23)
InChIKeyAQZVVTKTWZISMG-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.74
Rot. Bonds2

About 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid

3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (PubChem CID 58900460) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
PubChem CID58900460
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)O)c(O)c2=O
InChIInChI=1S/C16H23N3O6/c1-16(2,3)25-15(24)18(4)9-7-5-6-8-19-12(9)17-10(14(22)23)11(20)13(19)21/h9,20H,5-8H2,1-4H3,(H,22,23)
InChIKeyAQZVVTKTWZISMG-UHFFFAOYSA-N
XLogP1.74
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid with MolForge

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Related Compounds

Methyl 3-hydroxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxylate
CID 54723680
8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate
CID 58476912
methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 58900450
sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 58900459
10-amino-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 69555808
(6R,10R)-6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 87535861
6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 87535862
3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 91019702
methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 143068828
tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate
CID 143068832
Methyl 5-hydroxy-1-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxopyrimidine-4-carboxylate
CID 146664893
methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 54709846

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (CID 58900460) is 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is CN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)O)c(O)c2=O.
What is the InChIKey of 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The InChIKey is AQZVVTKTWZISMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-16(2,3)25-15(24)18(4)9-7-5-6-8-19-12(9)17-10(14(22)23)11(20)13(19)21/h9,20H,5-8H2,1-4H3,(H,22,23).
What are the key properties of 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is sourced from PubChem (CID 58900460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).