[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone

C28H24F2N2O2 — CID 35215947

IUPAC[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F2N2O2/c1-34-24-15-9-20(10-16-24)28(33)32-27(19-7-13-23(30)14-8-19)25-4-2-3-21(26(25)31-32)17-18-5-11-22(29)12-6-18/h5-17,25,27H,2-4H2,1H3/b21-17-/t25-,27+/m1/s1
InChIKeyAKUOCSBQMZIMDY-CJLOQTAOSA-N
MW458.51 g/mol
LogP6.41
Rot. Bonds4

About [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone

[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 35215947) has the molecular formula C28H24F2N2O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID35215947
Molecular FormulaC28H24F2N2O2
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F2N2O2/c1-34-24-15-9-20(10-16-24)28(33)32-27(19-7-13-23(30)14-8-19)25-4-2-3-21(26(25)31-32)17-18-5-11-22(29)12-6-18/h5-17,25,27H,2-4H2,1H3/b21-17-/t25-,27+/m1/s1
InChIKeyAKUOCSBQMZIMDY-CJLOQTAOSA-N
XLogP6.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 6300158
[(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 40733119
[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6274177
[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 35216859
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 4249205
[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
CID 6012243
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
(3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6526556
1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone
CID 7392460
2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
CID 6219392

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone (CID 35215947) is [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is AKUOCSBQMZIMDY-CJLOQTAOSA-N. The full InChI is InChI=1S/C28H24F2N2O2/c1-34-24-15-9-20(10-16-24)28(33)32-27(19-7-13-23(30)14-8-19)25-4-2-3-21(26(25)31-32)17-18-5-11-22(29)12-6-18/h5-17,25,27H,2-4H2,1H3/b21-17-/t25-,27+/m1/s1.
What are the key properties of [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone?
[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 458.51 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 35215947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).