methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate

C20H19FN2O3 — CID 3714686

IUPACmethyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
SMILESCOC(=O)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c1-25-15-8-10-16-13(11-15)5-9-17-18(16)22-23(20(24)26-2)19(17)12-3-6-14(21)7-4-12/h3-4,6-8,10-11,17,19H,5,9H2,1-2H3
InChIKeyJNMIGLZKZBEDOW-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.92
Rot. Bonds2

About methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate

methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate (PubChem CID 3714686) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
PubChem CID3714686
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Namemethyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
SMILESCOC(=O)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c1-25-15-8-10-16-13(11-15)5-9-17-18(16)22-23(20(24)26-2)19(17)12-3-6-14(21)7-4-12/h3-4,6-8,10-11,17,19H,5,9H2,1-2H3
InChIKeyJNMIGLZKZBEDOW-UHFFFAOYSA-N
XLogP3.92
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-[(3S,3aS)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340469
(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340471
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
1-[(3R,3aS)-3-(2-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7453498
1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 2854526
ethyl 3-[7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833409
ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 6859583
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 45036584
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
ethyl 3-[3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833429

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate (CID 3714686) is methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate is COC(=O)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate?
The InChIKey is JNMIGLZKZBEDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-25-15-8-10-16-13(11-15)5-9-17-18(16)22-23(20(24)26-2)19(17)12-3-6-14(21)7-4-12/h3-4,6-8,10-11,17,19H,5,9H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate?
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate is sourced from PubChem (CID 3714686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).