2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

C18H15ClN4O5 — CID 89256062

IUPAC2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1CCc2cc(N3CCOc4ncnc(Cl)c4C3=O)ccc2C1=O
InChIInChI=1S/C18H15ClN4O5/c19-15-14-16(21-9-20-15)28-6-5-23(18(14)27)11-1-2-12-10(7-11)3-4-22(17(12)26)8-13(24)25/h1-2,7,9H,3-6,8H2,(H,24,25)
InChIKeyAIWWBTQPBWHGME-UHFFFAOYSA-N
MW402.79 g/mol
LogP1.25
Rot. Bonds3

About 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (PubChem CID 89256062) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
PubChem CID89256062
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1CCc2cc(N3CCOc4ncnc(Cl)c4C3=O)ccc2C1=O
InChIInChI=1S/C18H15ClN4O5/c19-15-14-16(21-9-20-15)28-6-5-23(18(14)27)11-1-2-12-10(7-11)3-4-22(17(12)26)8-13(24)25/h1-2,7,9H,3-6,8H2,(H,24,25)
InChIKeyAIWWBTQPBWHGME-UHFFFAOYSA-N
XLogP1.25
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (CID 89256062) is 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is O=C(O)CN1CCc2cc(N3CCOc4ncnc(Cl)c4C3=O)ccc2C1=O.
What is the InChIKey of 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The InChIKey is AIWWBTQPBWHGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c19-15-14-16(21-9-20-15)28-6-5-23(18(14)27)11-1-2-12-10(7-11)3-4-22(17(12)26)8-13(24)25/h1-2,7,9H,3-6,8H2,(H,24,25).
What are the key properties of 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid has a molecular weight of 402.79 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 89256062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).