(2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol

C22H28FNO — CID 58255699

IUPAC(2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol
SMILESC[C@H]1Cc2cc(F)ccc2CC(C[C@@H](O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C22H28FNO/c1-15-9-17(11-18-7-8-20(23)14-19(18)10-15)13-22(25)21(24)12-16-5-3-2-4-6-16/h2-8,14-15,17,21-22,25H,9-13,24H2,1H3/t15-,17?,21+,22-/m1/s1
InChIKeyPZDAFXKSDWEVEH-RRLUJEANSA-N
MW341.47 g/mol
LogP3.89
Rot. Bonds5

About (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol (PubChem CID 58255699) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol
PubChem CID58255699
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name(2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol
SMILESC[C@H]1Cc2cc(F)ccc2CC(C[C@@H](O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C22H28FNO/c1-15-9-17(11-18-7-8-20(23)14-19(18)10-15)13-22(25)21(24)12-16-5-3-2-4-6-16/h2-8,14-15,17,21-22,25H,9-13,24H2,1H3/t15-,17?,21+,22-/m1/s1
InChIKeyPZDAFXKSDWEVEH-RRLUJEANSA-N
XLogP3.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol (CID 58255699) is (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol is C[C@H]1Cc2cc(F)ccc2CC(C[C@@H](O)[C@@H](N)Cc2ccccc2)C1.
What is the InChIKey of (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol?
The InChIKey is PZDAFXKSDWEVEH-RRLUJEANSA-N. The full InChI is InChI=1S/C22H28FNO/c1-15-9-17(11-18-7-8-20(23)14-19(18)10-15)13-22(25)21(24)12-16-5-3-2-4-6-16/h2-8,14-15,17,21-22,25H,9-13,24H2,1H3/t15-,17?,21+,22-/m1/s1.
What are the key properties of (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol has a molecular weight of 341.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-4-phenylbutan-2-ol is sourced from PubChem (CID 58255699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).