6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole

C38H41F4N3O3 — CID 170705867

IUPAC6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCOC(OC)C1CCN(c2ccc(C3=C(c4ccc(C(F)(F)F)cc4)CCCc4c3ccc3c4c(F)nn3C3CCCCO3)cc2)CC1
InChIInChI=1S/C38H41F4N3O3/c1-46-37(47-2)26-19-21-44(22-20-26)28-15-11-25(12-16-28)34-29(24-9-13-27(14-10-24)38(40,41)42)6-5-7-30-31(34)17-18-32-35(30)36(39)43-45(32)33-8-3-4-23-48-33/h9-18,26,33,37H,3-8,19-23H2,1-2H3
InChIKeyRCAZHXGPQGSSAB-UHFFFAOYSA-N
MW663.76 g/mol
LogP9.02
Rot. Bonds7

About 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole

6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole (PubChem CID 170705867) has the molecular formula C38H41F4N3O3 and a molecular weight of 663.76 g/mol. Its IUPAC name is 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole.

Molecular Properties

Compound Name6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole
PubChem CID170705867
Molecular FormulaC38H41F4N3O3
Molecular Weight663.76 g/mol
Exact Mass663.31
IUPAC Name6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCOC(OC)C1CCN(c2ccc(C3=C(c4ccc(C(F)(F)F)cc4)CCCc4c3ccc3c4c(F)nn3C3CCCCO3)cc2)CC1
InChIInChI=1S/C38H41F4N3O3/c1-46-37(47-2)26-19-21-44(22-20-26)28-15-11-25(12-16-28)34-29(24-9-13-27(14-10-24)38(40,41)42)6-5-7-30-31(34)17-18-32-35(30)36(39)43-45(32)33-8-3-4-23-48-33/h9-18,26,33,37H,3-8,19-23H2,1-2H3
InChIKeyRCAZHXGPQGSSAB-UHFFFAOYSA-N
XLogP9.02
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole?
The IUPAC name of 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole (CID 170705867) is 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole.
What is the SMILES notation for 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole?
The canonical SMILES for 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole is COC(OC)C1CCN(c2ccc(C3=C(c4ccc(C(F)(F)F)cc4)CCCc4c3ccc3c4c(F)nn3C3CCCCO3)cc2)CC1.
What is the InChIKey of 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole?
The InChIKey is RCAZHXGPQGSSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F4N3O3/c1-46-37(47-2)26-19-21-44(22-20-26)28-15-11-25(12-16-28)34-29(24-9-13-27(14-10-24)38(40,41)42)6-5-7-30-31(34)17-18-32-35(30)36(39)43-45(32)33-8-3-4-23-48-33/h9-18,26,33,37H,3-8,19-23H2,1-2H3.
What are the key properties of 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole?
6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole has a molecular weight of 663.76 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole is sourced from PubChem (CID 170705867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).