(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one

C23H23FN2O2 — CID 7340471

IUPAC(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
SMILESCOc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O2/c1-14(12-15(2)27)26-23(16-4-7-18(24)8-5-16)21-10-6-17-13-19(28-3)9-11-20(17)22(21)25-26/h4-5,7-9,11-13,21,23H,6,10H2,1-3H3/b14-12+/t21-,23+/m0/s1
InChIKeyDVMRNCHNWCMWFX-KDDHIZETSA-N
MW378.45 g/mol
LogP4.65
Rot. Bonds4

About (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one

(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one (PubChem CID 7340471) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
PubChem CID7340471
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
SMILESCOc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O2/c1-14(12-15(2)27)26-23(16-4-7-18(24)8-5-16)21-10-6-17-13-19(28-3)9-11-20(17)22(21)25-26/h4-5,7-9,11-13,21,23H,6,10H2,1-3H3/b14-12+/t21-,23+/m0/s1
InChIKeyDVMRNCHNWCMWFX-KDDHIZETSA-N
XLogP4.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
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
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-[(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
ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 5292477
1-[(3R,3aS)-3-(2-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7453498
ethyl (E)-3-[(3S,3aR)-8-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128903
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
The IUPAC name of (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) is (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one is COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
The InChIKey is DVMRNCHNWCMWFX-KDDHIZETSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-14(12-15(2)27)26-23(16-4-7-18(24)8-5-16)21-10-6-17-13-19(28-3)9-11-20(17)22(21)25-26/h4-5,7-9,11-13,21,23H,6,10H2,1-3H3/b14-12+/t21-,23+/m0/s1.
What are the key properties of (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one?
(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one is sourced from PubChem (CID 7340471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).