(5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile

C28H28FN3O2 — CID 118291687

IUPAC(5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@]2(c3cccc(F)c3)c3[nH]nc(-c4cccc(CCCO)c4)c3CC[C@@H]12
InChIInChI=1S/C28H28FN3O2/c1-17-24-11-10-23-25(19-7-2-5-18(13-19)6-4-12-33)31-32-27(23)28(24,15-20(16-30)26(17)34)21-8-3-9-22(29)14-21/h2-3,5,7-9,13-14,17,20,24,33H,4,6,10-12,15H2,1H3,(H,31,32)/t17-,20?,24-,28+/m0/s1
InChIKeyLBDRPNSNUFWAJA-LFMAZUQSSA-N
MW457.55 g/mol
LogP4.74
Rot. Bonds5

About (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile

(5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile (PubChem CID 118291687) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
PubChem CID118291687
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name(5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@]2(c3cccc(F)c3)c3[nH]nc(-c4cccc(CCCO)c4)c3CC[C@@H]12
InChIInChI=1S/C28H28FN3O2/c1-17-24-11-10-23-25(19-7-2-5-18(13-19)6-4-12-33)31-32-27(23)28(24,15-20(16-30)26(17)34)21-8-3-9-22(29)14-21/h2-3,5,7-9,13-14,17,20,24,33H,4,6,10-12,15H2,1H3,(H,31,32)/t17-,20?,24-,28+/m0/s1
InChIKeyLBDRPNSNUFWAJA-LFMAZUQSSA-N
XLogP4.74
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
CID 118291355
(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257576
methyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
CID 118291769
methyl 4-[3-[(6aS,7S,10aS)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-4-yl]phenyl]benzoate
CID 118291363
(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile
CID 135194728
3-[3-(3-fluorophenyl)phenyl]propan-1-ol
CID 58166151
3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol
CID 118291906
(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291982
(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291115
(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 134486040
3-(3-fluorophenyl)-5-methyl-4,5,6,7-tetrahydro-1H-indazole
CID 165488273
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118291883

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile (CID 118291687) is (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)C[C@]2(c3cccc(F)c3)c3[nH]nc(-c4cccc(CCCO)c4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The InChIKey is LBDRPNSNUFWAJA-LFMAZUQSSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-17-24-11-10-23-25(19-7-2-5-18(13-19)6-4-12-33)31-32-27(23)28(24,15-20(16-30)26(17)34)21-8-3-9-22(29)14-21/h2-3,5,7-9,13-14,17,20,24,33H,4,6,10-12,15H2,1H3,(H,31,32)/t17-,20?,24-,28+/m0/s1.
What are the key properties of (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
(5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile has a molecular weight of 457.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-9a-(3-fluorophenyl)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118291687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).