(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol

C24H21ClFN3O — CID 143664531

IUPAC(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol
SMILESCNc1ccc(N2N=C3c4ccc(O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H21ClFN3O/c1-27-22-11-7-17(13-21(22)25)29-24(14-2-5-16(26)6-3-14)20-9-4-15-12-18(30)8-10-19(15)23(20)28-29/h2-3,5-8,10-13,20,24,27,30H,4,9H2,1H3/t20-,24-/m1/s1
InChIKeyXXVQJCDVMBQCMS-HYBUGGRVSA-N
MW421.90 g/mol
LogP5.75
Rot. Bonds3

About (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol

(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol (PubChem CID 143664531) has the molecular formula C24H21ClFN3O and a molecular weight of 421.90 g/mol. Its IUPAC name is (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol.

Molecular Properties

Compound Name(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol
PubChem CID143664531
Molecular FormulaC24H21ClFN3O
Molecular Weight421.90 g/mol
Exact Mass421.14
IUPAC Name(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol
SMILESCNc1ccc(N2N=C3c4ccc(O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H21ClFN3O/c1-27-22-11-7-17(13-21(22)25)29-24(14-2-5-16(26)6-3-14)20-9-4-15-12-18(30)8-10-19(15)23(20)28-29/h2-3,5-8,10-13,20,24,27,30H,4,9H2,1H3/t20-,24-/m1/s1
InChIKeyXXVQJCDVMBQCMS-HYBUGGRVSA-N
XLogP5.75
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile
CID 162123267
4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 162584627
2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
CID 70302005
5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid
CID 59429417
6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid
CID 68800735
(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
CID 59429397
(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 59429362
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid
CID 143664514
(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-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 122679645

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol?
The IUPAC name of (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol (CID 143664531) is (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol.
What is the SMILES notation for (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol?
The canonical SMILES for (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol is CNc1ccc(N2N=C3c4ccc(O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol?
The InChIKey is XXVQJCDVMBQCMS-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H21ClFN3O/c1-27-22-11-7-17(13-21(22)25)29-24(14-2-5-16(26)6-3-14)20-9-4-15-12-18(30)8-10-19(15)23(20)28-29/h2-3,5-8,10-13,20,24,27,30H,4,9H2,1H3/t20-,24-/m1/s1.
What are the key properties of (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol?
(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol has a molecular weight of 421.90 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol is sourced from PubChem (CID 143664531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).