(5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

C24H21BrFN5O — CID 159674374

IUPAC(5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(Br)cc3F)CC[C@H]12
InChIInChI=1S/C24H21BrFN5O/c1-13-17-5-4-16-21(19-7-8-27-12-28-19)30-31(20-6-3-15(25)9-18(20)26)23(16)24(17,2)10-14-11-29-32-22(13)14/h3,6-9,11-13,17H,4-5,10H2,1-2H3/t13-,17-,24-/m1/s1
InChIKeyHIJPLSWTNBOZIS-UYEWZUNWSA-N
MW494.37 g/mol
LogP5.40
Rot. Bonds2

About (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

(5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 159674374) has the molecular formula C24H21BrFN5O and a molecular weight of 494.37 g/mol. Its IUPAC name is (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID159674374
Molecular FormulaC24H21BrFN5O
Molecular Weight494.37 g/mol
Exact Mass493.09
IUPAC Name(5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(Br)cc3F)CC[C@H]12
InChIInChI=1S/C24H21BrFN5O/c1-13-17-5-4-16-21(19-7-8-27-12-28-19)30-31(20-6-3-15(25)9-18(20)26)23(16)24(17,2)10-14-11-29-32-22(13)14/h3,6-9,11-13,17H,4-5,10H2,1-2H3/t13-,17-,24-/m1/s1
InChIKeyHIJPLSWTNBOZIS-UYEWZUNWSA-N
XLogP5.40
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 159674374) is (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is C[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(Br)cc3F)CC[C@H]12.
What is the InChIKey of (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is HIJPLSWTNBOZIS-UYEWZUNWSA-N. The full InChI is InChI=1S/C24H21BrFN5O/c1-13-17-5-4-16-21(19-7-8-27-12-28-19)30-31(20-6-3-15(25)9-18(20)26)23(16)24(17,2)10-14-11-29-32-22(13)14/h3,6-9,11-13,17H,4-5,10H2,1-2H3/t13-,17-,24-/m1/s1.
What are the key properties of (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 494.37 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-1-(4-bromo-2-fluorophenyl)-6,10a-dimethyl-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 159674374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).