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]benzoic acid

C27H24FN3O3 — CID 158043327

IUPAC4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzoic acid
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(C(=O)O)cc3)CC[C@H]12
InChIInChI=1S/C27H24FN3O3/c1-15-21-12-11-20-23(19-5-3-4-6-22(19)28)30-31(18-9-7-16(8-10-18)26(32)33)25(20)27(21,2)13-17-14-29-34-24(15)17/h3-10,14-15,21H,11-13H2,1-2H3,(H,32,33)/t15-,21-,27-/m1/s1
InChIKeyFUXQRAQJJRATNX-GDRILBJZSA-N
MW457.51 g/mol
LogP5.54
Rot. Bonds3

About 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]benzoic acid

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]benzoic acid (PubChem CID 158043327) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzoic acid
PubChem CID158043327
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzoic acid
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(C(=O)O)cc3)CC[C@H]12
InChIInChI=1S/C27H24FN3O3/c1-15-21-12-11-20-23(19-5-3-4-6-22(19)28)30-31(18-9-7-16(8-10-18)26(32)33)25(20)27(21,2)13-17-14-29-34-24(15)17/h3-10,14-15,21H,11-13H2,1-2H3,(H,32,33)/t15-,21-,27-/m1/s1
InChIKeyFUXQRAQJJRATNX-GDRILBJZSA-N
XLogP5.54
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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]benzoic acid with MolForge

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Related Compounds

(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
(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 159323164
(5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 157053822
(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 153485451
ethyl 3-[4-[(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-yl]-2-pyridinyl]propanoate
CID 135131735
(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 135132151
CID 159203723
CID 159203723
CID 165020744
CID 165020744
(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide
CID 137293856
(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole
CID 118291553
(6aS,7S,11aS)-2,7-dimethyl-4-(3-methylimidazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118290975
(6aR,7R,10aR)-2-(4-acetylpiperazin-1-yl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131906

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 158043327) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is C[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(C(=O)O)cc3)CC[C@H]12.
What is the InChIKey of 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]benzoic acid?
The InChIKey is FUXQRAQJJRATNX-GDRILBJZSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-15-21-12-11-20-23(19-5-3-4-6-22(19)28)30-31(18-9-7-16(8-10-18)26(32)33)25(20)27(21,2)13-17-14-29-34-24(15)17/h3-10,14-15,21H,11-13H2,1-2H3,(H,32,33)/t15-,21-,27-/m1/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 457.51 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 158043327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).