[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol

C30H31FN2OS — CID 70807321

IUPAC[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol
SMILESCC1C=C(C(O)(c2ccsc2)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)C=CC1
InChIInChI=1S/C30H31FN2OS/c1-20-5-3-7-23(15-20)30(34,24-13-14-35-19-24)28-8-4-6-22-16-27-21(17-29(22,28)2)18-32-33(27)26-11-9-25(31)10-12-26/h3,7,9-16,18-20,28,34H,4-6,8,17H2,1-2H3/t20?,28-,29-,30?/m0/s1
InChIKeyHJBKCMKYPROANY-WLGNTVKTSA-N
MW486.66 g/mol
LogP7.23
Rot. Bonds4

About [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol

[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol (PubChem CID 70807321) has the molecular formula C30H31FN2OS and a molecular weight of 486.66 g/mol. Its IUPAC name is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol.

Molecular Properties

Compound Name[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol
PubChem CID70807321
Molecular FormulaC30H31FN2OS
Molecular Weight486.66 g/mol
Exact Mass486.21
IUPAC Name[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol
SMILESCC1C=C(C(O)(c2ccsc2)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)C=CC1
InChIInChI=1S/C30H31FN2OS/c1-20-5-3-7-23(15-20)30(34,24-13-14-35-19-24)28-8-4-6-22-16-27-21(17-29(22,28)2)18-32-33(27)26-11-9-25(31)10-12-26/h3,7,9-16,18-20,28,34H,4-6,8,17H2,1-2H3/t20?,28-,29-,30?/m0/s1
InChIKeyHJBKCMKYPROANY-WLGNTVKTSA-N
XLogP7.23
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol
CID 58980213
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane
CID 159909301
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
CID 10317646
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol
CID 142819669
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide
CID 58980174

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol?
The IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol (CID 70807321) is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol.
What is the SMILES notation for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol?
The canonical SMILES for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol is CC1C=C(C(O)(c2ccsc2)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)C=CC1.
What is the InChIKey of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol?
The InChIKey is HJBKCMKYPROANY-WLGNTVKTSA-N. The full InChI is InChI=1S/C30H31FN2OS/c1-20-5-3-7-23(15-20)30(34,24-13-14-35-19-24)28-8-4-6-22-16-27-21(17-29(22,28)2)18-32-33(27)26-11-9-25(31)10-12-26/h3,7,9-16,18-20,28,34H,4-6,8,17H2,1-2H3/t20?,28-,29-,30?/m0/s1.
What are the key properties of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol?
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol has a molecular weight of 486.66 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-thiophen-3-ylmethanol is sourced from PubChem (CID 70807321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).