10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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

C28H28FN11O — CID 59295846

IUPAC10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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
SMILESCc1cc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ncccc6C)nc54)CC3)c2)on1
InChIInChI=1S/C28H28FN11O/c1-17-4-3-7-31-24(17)25-33-27-20-16-32-39(26(20)34-28(30)40(27)35-25)13-10-37-8-11-38(12-9-37)22-15-19(5-6-21(22)29)23-14-18(2)36-41-23/h3-7,14-16H,8-13H2,1-2H3,(H2,30,34)
InChIKeyHTMRRTVWLDPFRZ-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.35
Rot. Bonds6

About 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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 59295846) has the molecular formula C28H28FN11O and a molecular weight of 553.61 g/mol. Its IUPAC name is 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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 Name10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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 CID59295846
Molecular FormulaC28H28FN11O
Molecular Weight553.61 g/mol
Exact Mass553.25
IUPAC Name10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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
SMILESCc1cc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ncccc6C)nc54)CC3)c2)on1
InChIInChI=1S/C28H28FN11O/c1-17-4-3-7-31-24(17)25-33-27-20-16-32-39(26(20)34-28(30)40(27)35-25)13-10-37-8-11-38(12-9-37)22-15-19(5-6-21(22)29)23-14-18(2)36-41-23/h3-7,14-16H,8-13H2,1-2H3,(H2,30,34)
InChIKeyHTMRRTVWLDPFRZ-UHFFFAOYSA-N
XLogP3.35
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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 59295846) is 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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 Cc1cc(-c2ccc(F)c(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ncccc6C)nc54)CC3)c2)on1.
What is the InChIKey of 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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 HTMRRTVWLDPFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN11O/c1-17-4-3-7-31-24(17)25-33-27-20-16-32-39(26(20)34-28(30)40(27)35-25)13-10-37-8-11-38(12-9-37)22-15-19(5-6-21(22)29)23-14-18(2)36-41-23/h3-7,14-16H,8-13H2,1-2H3,(H2,30,34).
What are the key properties of 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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 553.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-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 59295846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).