4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one

C23H23FN2O2 — CID 3422102

IUPAC4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
SMILESCOc1ccc2c(c1)C1=C(CC2)C(c2cccc(F)c2)N(C(C)=CC(C)=O)N1
InChIInChI=1S/C23H23FN2O2/c1-14(11-15(2)27)26-23(17-5-4-6-18(24)12-17)20-10-8-16-7-9-19(28-3)13-21(16)22(20)25-26/h4-7,9,11-13,23,25H,8,10H2,1-3H3
InChIKeyONLOQLAAOCGCFR-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.55
Rot. Bonds4

About 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one

4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one (PubChem CID 3422102) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
PubChem CID3422102
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
SMILESCOc1ccc2c(c1)C1=C(CC2)C(c2cccc(F)c2)N(C(C)=CC(C)=O)N1
InChIInChI=1S/C23H23FN2O2/c1-14(11-15(2)27)26-23(17-5-4-6-18(24)12-17)20-10-8-16-7-9-19(28-3)13-21(16)22(20)25-26/h4-7,9,11-13,23,25H,8,10H2,1-3H3
InChIKeyONLOQLAAOCGCFR-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one with MolForge

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Related Compounds

(4R)-4-(3-fluorophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 6936422
7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 139229387
(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-(3-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 13467513
1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 7453487
ethyl 3-[3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833429
ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128899
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629
(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351885
methyl 2-amino-2-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)acetate
CID 83985245

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
The IUPAC name of 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one (CID 3422102) is 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
The canonical SMILES for 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one is COc1ccc2c(c1)C1=C(CC2)C(c2cccc(F)c2)N(C(C)=CC(C)=O)N1.
What is the InChIKey of 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
The InChIKey is ONLOQLAAOCGCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-14(11-15(2)27)26-23(17-5-4-6-18(24)12-17)20-10-8-16-7-9-19(28-3)13-21(16)22(20)25-26/h4-7,9,11-13,23,25H,8,10H2,1-3H3.
What are the key properties of 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one is sourced from PubChem (CID 3422102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).