(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

C25H23FN4O — CID 162167158

IUPAC(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nn(-c4ccncc4)c(-c4ccc(F)cc4)c3CC[C@H]12
InChIInChI=1S/C25H23FN4O/c1-15-21-8-7-20-22(16-3-5-18(26)6-4-16)30(19-9-11-27-12-10-19)29-24(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
InChIKeyRKDSLARFTXZCGH-SKTJCASZSA-N
MW414.48 g/mol
LogP5.24
Rot. Bonds2

About (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

(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 (PubChem CID 162167158) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162167158
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nn(-c4ccncc4)c(-c4ccc(F)cc4)c3CC[C@H]12
InChIInChI=1S/C25H23FN4O/c1-15-21-8-7-20-22(16-3-5-18(26)6-4-16)30(19-9-11-27-12-10-19)29-24(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
InChIKeyRKDSLARFTXZCGH-SKTJCASZSA-N
XLogP5.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1c2oncc2C[C@@]2(C)c3nn(-c4ccncc4)c(-c4ccc(F)cc4)c3CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is RKDSLARFTXZCGH-SKTJCASZSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-15-21-8-7-20-22(16-3-5-18(26)6-4-16)30(19-9-11-27-12-10-19)29-24(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)-3-(4-fluorophenyl)-6,10a-dimethyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(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 has a molecular weight of 414.48 g/mol, XLogP of 5.24, 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-(4-fluorophenyl)-6,10a-dimethyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 162167158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).