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

C27H26FN11O — CID 59295860

IUPAC10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-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(-c6ccccn6)nc54)CC3)c2)on1
InChIInChI=1S/C27H26FN11O/c1-17-14-23(40-35-17)18-5-6-20(28)22(15-18)37-11-8-36(9-12-37)10-13-38-25-19(16-31-38)26-32-24(21-4-2-3-7-30-21)34-39(26)27(29)33-25/h2-7,14-16H,8-13H2,1H3,(H2,29,33)
InChIKeyQRVCTHZBOZWZQF-UHFFFAOYSA-N
MW539.58 g/mol
LogP3.04
Rot. Bonds6

About 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-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-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 59295860) has the molecular formula C27H26FN11O and a molecular weight of 539.58 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-pyridin-2-yl-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-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID59295860
Molecular FormulaC27H26FN11O
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-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(-c6ccccn6)nc54)CC3)c2)on1
InChIInChI=1S/C27H26FN11O/c1-17-14-23(40-35-17)18-5-6-20(28)22(15-18)37-11-8-36(9-12-37)10-13-38-25-19(16-31-38)26-32-24(21-4-2-3-7-30-21)34-39(26)27(29)33-25/h2-7,14-16H,8-13H2,1H3,(H2,29,33)
InChIKeyQRVCTHZBOZWZQF-UHFFFAOYSA-N
XLogP3.04
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 53.04
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-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 59295860) is 10-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-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(-c6ccccn6)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-pyridin-2-yl-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 QRVCTHZBOZWZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN11O/c1-17-14-23(40-35-17)18-5-6-20(28)22(15-18)37-11-8-36(9-12-37)10-13-38-25-19(16-31-38)26-32-24(21-4-2-3-7-30-21)34-39(26)27(29)33-25/h2-7,14-16H,8-13H2,1H3,(H2,29,33).
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-pyridin-2-yl-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-pyridin-2-yl-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 539.58 g/mol, XLogP of 3.04, 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-pyridin-2-yl-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 59295860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).