N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide

C27H28FN3O — CID 58980249

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CNC(=O)Cc1ccccc1
InChIInChI=1S/C27H28FN3O/c1-27-16-20-17-30-31(24-12-10-23(28)11-13-24)25(20)15-21(27)8-5-9-22(27)18-29-26(32)14-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,17,22H,5,8-9,14,16,18H2,1H3,(H,29,32)/t22-,27+/m1/s1
InChIKeyDARYNRDLORCBOR-AMGIVPHBSA-N
MW429.54 g/mol
LogP5.12
Rot. Bonds5

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide (PubChem CID 58980249) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide
PubChem CID58980249
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CNC(=O)Cc1ccccc1
InChIInChI=1S/C27H28FN3O/c1-27-16-20-17-30-31(24-12-10-23(28)11-13-24)25(20)15-21(27)8-5-9-22(27)18-29-26(32)14-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,17,22H,5,8-9,14,16,18H2,1H3,(H,29,32)/t22-,27+/m1/s1
InChIKeyDARYNRDLORCBOR-AMGIVPHBSA-N
XLogP5.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide (CID 58980249) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CNC(=O)Cc1ccccc1.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?
The InChIKey is DARYNRDLORCBOR-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-27-16-20-17-30-31(24-12-10-23(28)11-13-24)25(20)15-21(27)8-5-9-22(27)18-29-26(32)14-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,17,22H,5,8-9,14,16,18H2,1H3,(H,29,32)/t22-,27+/m1/s1.
What are the key properties of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide has a molecular weight of 429.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 58980249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).