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

C25H23BrN4O — CID 159239651

IUPAC(5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccncc4)nn3-c3ccc(Br)cc3)CC[C@H]12
InChIInChI=1S/C25H23BrN4O/c1-15-21-8-7-20-22(16-9-11-27-12-10-16)29-30(19-5-3-18(26)4-6-19)24(20)25(21,2)13-17-14-28-31-23(15)17/h3-6,9-12,14-15,21H,7-8,13H2,1-2H3/t15-,21-,25-/m1/s1
InChIKeyNJMAHDLDPFDBPL-SKTJCASZSA-N
MW475.39 g/mol
LogP5.86
Rot. Bonds2

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

(5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 159239651) has the molecular formula C25H23BrN4O and a molecular weight of 475.39 g/mol. Its IUPAC name is (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID159239651
Molecular FormulaC25H23BrN4O
Molecular Weight475.39 g/mol
Exact Mass474.11
IUPAC Name(5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccncc4)nn3-c3ccc(Br)cc3)CC[C@H]12
InChIInChI=1S/C25H23BrN4O/c1-15-21-8-7-20-22(16-9-11-27-12-10-16)29-30(19-5-3-18(26)4-6-19)24(20)25(21,2)13-17-14-28-31-23(15)17/h3-6,9-12,14-15,21H,7-8,13H2,1-2H3/t15-,21-,25-/m1/s1
InChIKeyNJMAHDLDPFDBPL-SKTJCASZSA-N
XLogP5.86
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 157236132
(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-2-(1-phenylpiperidin-4-yl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 157809568
(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-(1-phenylpiperidin-4-yl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 157809569
(5aR,6R,10aR)-3-(3-fluorophenyl)-6,10a-dimethyl-2-(3-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 157914788
4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile
CID 158043326
(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 158824806
(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
(5aR,6R,10aR)-6,10a-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 160477736
(5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 160998143
(5aR,6R,10aR)-3-(3-fluorophenyl)-6,10a-dimethyl-1-quinolin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 161097268
(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 161468669
(5aR,6R,10aR)-3-(4-fluorophenyl)-6,10a-dimethyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 162167158

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 159239651) is (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-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-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-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(-c4ccncc4)nn3-c3ccc(Br)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is NJMAHDLDPFDBPL-SKTJCASZSA-N. The full InChI is InChI=1S/C25H23BrN4O/c1-15-21-8-7-20-22(16-9-11-27-12-10-16)29-30(19-5-3-18(26)4-6-19)24(20)25(21,2)13-17-14-28-31-23(15)17/h3-6,9-12,14-15,21H,7-8,13H2,1-2H3/t15-,21-,25-/m1/s1.
What are the key properties of (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 475.39 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 159239651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).