1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone

C21H18F4N2O4 — CID 78225511

IUPAC1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone
SMILESCOc1ccc2c(c1)C1=NN(C(=O)CO)[C@H](c3ccc(OC(F)(F)F)c(F)c3)[C@@H]1CC2
InChIInChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1
InChIKeyRPGVJSZQQKMKSB-JLTOFOAXSA-N
MW438.38 g/mol
LogP3.58
Rot. Bonds4

About 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone

1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone (PubChem CID 78225511) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone
PubChem CID78225511
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Name1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone
SMILESCOc1ccc2c(c1)C1=NN(C(=O)CO)[C@H](c3ccc(OC(F)(F)F)c(F)c3)[C@@H]1CC2
InChIInChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1
InChIKeyRPGVJSZQQKMKSB-JLTOFOAXSA-N
XLogP3.58
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone (CID 78225511) is 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone is COc1ccc2c(c1)C1=NN(C(=O)CO)[C@H](c3ccc(OC(F)(F)F)c(F)c3)[C@@H]1CC2.
What is the InChIKey of 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone?
The InChIKey is RPGVJSZQQKMKSB-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1.
What are the key properties of 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone?
1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone has a molecular weight of 438.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 78225511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).