2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane

C40H46N10O10 — CID 159488455

About 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane

2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane (PubChem CID 159488455) has the molecular formula C40H46N10O10 and a molecular weight of 826.87 g/mol. Its IUPAC name is 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane.

Molecular Properties

• Compound Name: 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane
• PubChem CID: 159488455
• Molecular Formula: C40H46N10O10
• Molecular Weight: 826.87 g/mol
• Exact Mass: 826.34
• IUPAC Name: 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane
• SMILES: C.C.CCOC(=O)CN1CCc2cc(N3CCOc4ncnc(N)c4C3=O)ccc2C1=O.Nc1ncnc2c1C(=O)N(c1ccc3c(c1)CCN(CC(=O)O)C3=O)CCO2
• InChI: InChI=1S/C20H21N5O5.C18H17N5O5.2CH4/c1-2-29-15(26)10-24-6-5-12-9-13(3-4-14(12)19(24)27)25-7-8-30-18-16(20(25)28)17(21)22-11-23-18;19-15-14-16(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;;/h3-4,9,11H,2,5-8,10H2,1H3,(H2,21,22,23);1-2,7,9H,3-6,8H2,(H,24,25)(H2,19,20,21);2*1H4
• InChIKey: LXWMTEIILQLDSS-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 266.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.87
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane?

The IUPAC name of 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane (CID 159488455) is 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane.

What is the SMILES notation for 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane?

The canonical SMILES for 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane is C.C.CCOC(=O)CN1CCc2cc(N3CCOc4ncnc(N)c4C3=O)ccc2C1=O.Nc1ncnc2c1C(=O)N(c1ccc3c(c1)CCN(CC(=O)O)C3=O)CCO2.

What is the InChIKey of 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane?

The InChIKey is LXWMTEIILQLDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5.C18H17N5O5.2CH4/c1-2-29-15(26)10-24-6-5-12-9-13(3-4-14(12)19(24)27)25-7-8-30-18-16(20(25)28)17(21)22-11-23-18;19-15-14-16(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;;/h3-4,9,11H,2,5-8,10H2,1H3,(H2,21,22,23);1-2,7,9H,3-6,8H2,(H,24,25)(H2,19,20,21);2*1H4.

What are the key properties of 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane?

2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane has a molecular weight of 826.87 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane is sourced from PubChem (CID 159488455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).