6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate

C16H13N3O5 — CID 155969899

IUPAC6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCc1noc2c1COCC2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H13N3O5/c20-15-10-4-2-1-3-9(10)14(17-18-15)16(21)23-8-12-11-7-22-6-5-13(11)24-19-12/h1-4H,5-8H2,(H,18,20)
InChIKeyYJTRWNLVZFJQFT-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.34
Rot. Bonds3

About 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate

6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 155969899) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID155969899
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCc1noc2c1COCC2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H13N3O5/c20-15-10-4-2-1-3-9(10)14(17-18-15)16(21)23-8-12-11-7-22-6-5-13(11)24-19-12/h1-4H,5-8H2,(H,18,20)
InChIKeyYJTRWNLVZFJQFT-UHFFFAOYSA-N
XLogP1.34
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate (CID 155969899) is 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate is O=C(OCc1noc2c1COCC2)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is YJTRWNLVZFJQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-15-10-4-2-1-3-9(10)14(17-18-15)16(21)23-8-12-11-7-22-6-5-13(11)24-19-12/h1-4H,5-8H2,(H,18,20).
What are the key properties of 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate?
6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 155969899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).