2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C33H25F2N5O3 — CID 155012577

IUPAC2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(C3=NCCCO3)cc2)c2c(N)cncc21
InChIInChI=1S/C33H25F2N5O3/c1-18(32-27(21-5-2-6-22(34)15-21)31(41)28-23(35)7-3-8-26(28)43-32)40-25-17-37-16-24(36)29(25)30(39-40)19-9-11-20(12-10-19)33-38-13-4-14-42-33/h2-3,5-12,15-18H,4,13-14,36H2,1H3
InChIKeySZTBHEZGEVSHBP-UHFFFAOYSA-N
MW577.59 g/mol
LogP6.51
Rot. Bonds5

About 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 155012577) has the molecular formula C33H25F2N5O3 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID155012577
Molecular FormulaC33H25F2N5O3
Molecular Weight577.59 g/mol
Exact Mass577.19
IUPAC Name2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(C3=NCCCO3)cc2)c2c(N)cncc21
InChIInChI=1S/C33H25F2N5O3/c1-18(32-27(21-5-2-6-22(34)15-21)31(41)28-23(35)7-3-8-26(28)43-32)40-25-17-37-16-24(36)29(25)30(39-40)19-9-11-20(12-10-19)33-38-13-4-14-42-33/h2-3,5-12,15-18H,4,13-14,36H2,1H3
InChIKeySZTBHEZGEVSHBP-UHFFFAOYSA-N
XLogP6.51
TPSA108.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 155012577) is 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(C3=NCCCO3)cc2)c2c(N)cncc21.
What is the InChIKey of 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is SZTBHEZGEVSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N5O3/c1-18(32-27(21-5-2-6-22(34)15-21)31(41)28-23(35)7-3-8-26(28)43-32)40-25-17-37-16-24(36)29(25)30(39-40)19-9-11-20(12-10-19)33-38-13-4-14-42-33/h2-3,5-12,15-18H,4,13-14,36H2,1H3.
What are the key properties of 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 577.59 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 155012577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).