(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

C29H25FN4O — CID 161097268

IUPAC(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@H]12
InChIInChI=1S/C29H25FN4O/c1-17-23-11-10-22-26(18-6-5-7-20(30)14-18)33-34(25-12-13-31-24-9-4-3-8-21(24)25)28(22)29(23,2)15-19-16-32-35-27(17)19/h3-9,12-14,16-17,23H,10-11,15H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeySLEKNICLVWOKRT-QZZDXIJXSA-N
MW464.54 g/mol
LogP6.39
Rot. Bonds2

About (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

(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 (PubChem CID 161097268) has the molecular formula C29H25FN4O and a molecular weight of 464.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161097268
Molecular FormulaC29H25FN4O
Molecular Weight464.54 g/mol
Exact Mass464.20
IUPAC Name(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@H]12
InChIInChI=1S/C29H25FN4O/c1-17-23-11-10-22-26(18-6-5-7-20(30)14-18)33-34(25-12-13-31-24-9-4-3-8-21(24)25)28(22)29(23,2)15-19-16-32-35-27(17)19/h3-9,12-14,16-17,23H,10-11,15H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeySLEKNICLVWOKRT-QZZDXIJXSA-N
XLogP6.39
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is SLEKNICLVWOKRT-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H25FN4O/c1-17-23-11-10-22-26(18-6-5-7-20(30)14-18)33-34(25-12-13-31-24-9-4-3-8-21(24)25)28(22)29(23,2)15-19-16-32-35-27(17)19/h3-9,12-14,16-17,23H,10-11,15H2,1-2H3/t17-,23-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.54 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161097268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).