4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane

C37H34ClN13O6S — CID 157451163

About 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane

4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane (PubChem CID 157451163) has the molecular formula C37H34ClN13O6S and a molecular weight of 824.28 g/mol. Its IUPAC name is 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane.

Molecular Properties

• Compound Name: 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane
• PubChem CID: 157451163
• Molecular Formula: C37H34ClN13O6S
• Molecular Weight: 824.28 g/mol
• Exact Mass: 823.22
• IUPAC Name: 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane
• SMILES: C.Cc1nnc(-n2ccc3cc(N4CCOc5ncnc(Cl)c5C4=O)ccc32)o1.Cc1nnc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)o1.S
• InChI: InChI=1S/C18H13ClN6O3.C18H15N7O3.CH4.H2S/c2*1-10-22-23-18(28-10)25-5-4-11-8-12(2-3-13(11)25)24-6-7-27-16-14(17(24)26)15(19)20-9-21-16;;/h2-5,8-9H,6-7H2,1H3;2-5,8-9H,6-7H2,1H3,(H2,19,20,21);1H4;1H2
• InChIKey: BSUZPRSDKXPHSR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 224.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.28
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane?

The IUPAC name of 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane (CID 157451163) is 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane.

What is the SMILES notation for 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane?

The canonical SMILES for 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane is C.Cc1nnc(-n2ccc3cc(N4CCOc5ncnc(Cl)c5C4=O)ccc32)o1.Cc1nnc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)o1.S.

What is the InChIKey of 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane?

The InChIKey is BSUZPRSDKXPHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O3.C18H15N7O3.CH4.H2S/c2*1-10-22-23-18(28-10)25-5-4-11-8-12(2-3-13(11)25)24-6-7-27-16-14(17(24)26)15(19)20-9-21-16;;/h2-5,8-9H,6-7H2,1H3;2-5,8-9H,6-7H2,1H3,(H2,19,20,21);1H4;1H2.

What are the key properties of 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane?

4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane has a molecular weight of 824.28 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane is sourced from PubChem (CID 157451163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).