10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C29H30FN11O2 — CID 59295868

About 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 59295868) has the molecular formula C29H30FN11O2 and a molecular weight of 583.63 g/mol. Its IUPAC name is 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 59295868
• Molecular Formula: C29H30FN11O2
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.26
• IUPAC Name: 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: COCc1nc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ncccc6C)nc54)CC3)c2)co1
• InChI: InChI=1S/C29H30FN11O2/c1-18-4-3-7-32-25(18)26-35-28-20-15-33-40(27(20)36-29(31)41(28)37-26)13-10-38-8-11-39(12-9-38)23-14-19(5-6-21(23)30)22-16-43-24(34-22)17-42-2/h3-7,14-16H,8-13,17H2,1-2H3,(H2,31,36)
• InChIKey: MFRSCTWJOQUBBX-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 141.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 59295868) is 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is COCc1nc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ncccc6C)nc54)CC3)c2)co1.

What is the InChIKey of 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is MFRSCTWJOQUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN11O2/c1-18-4-3-7-32-25(18)26-35-28-20-15-33-40(27(20)36-29(31)41(28)37-26)13-10-38-8-11-39(12-9-38)23-14-19(5-6-21(23)30)22-16-43-24(34-22)17-42-2/h3-7,14-16H,8-13,17H2,1-2H3,(H2,31,36).

What are the key properties of 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 583.63 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[4-[2-fluoro-5-[2-(methoxymethyl)-1,3-oxazol-4-yl]phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 59295868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).