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

C27H25FN2OS — CID 23648200

IUPAC(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
InChIInChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26-,27+/m1/s1
InChIKeyGSBXDPQKEHNRQR-MVNQZMKCSA-N
MW444.58 g/mol
LogP6.71
Rot. Bonds3

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

(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol (PubChem CID 23648200) has the molecular formula C27H25FN2OS and a molecular weight of 444.58 g/mol. Its IUPAC name is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol.

Molecular Properties

Compound Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol
PubChem CID23648200
Molecular FormulaC27H25FN2OS
Molecular Weight444.58 g/mol
Exact Mass444.17
IUPAC Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
InChIInChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26-,27+/m1/s1
InChIKeyGSBXDPQKEHNRQR-MVNQZMKCSA-N
XLogP6.71
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
The IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol (CID 23648200) is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol.
What is the SMILES notation for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
The canonical SMILES for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12.
What is the InChIKey of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
The InChIKey is GSBXDPQKEHNRQR-MVNQZMKCSA-N. The full InChI is InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26-,27+/m1/s1.
What are the key properties of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol has a molecular weight of 444.58 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol is sourced from PubChem (CID 23648200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).