(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C22H24BrNO — CID 10992989

IUPAC(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESC[C@H](c1ccccc1)N1C(=O)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12
InChIInChI=1S/C22H24BrNO/c1-15(16-6-4-3-5-7-16)24-20-11-8-17-14-18(23)9-10-19(17)22(20,2)13-12-21(24)25/h3-7,9-10,14-15,20H,8,11-13H2,1-2H3/t15-,20-,22-/m1/s1
InChIKeyPLGUGIGIYRSLSA-RBQRDFNRSA-N
MW398.34 g/mol
LogP5.41
Rot. Bonds2

About (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 10992989) has the molecular formula C22H24BrNO and a molecular weight of 398.34 g/mol. Its IUPAC name is (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID10992989
Molecular FormulaC22H24BrNO
Molecular Weight398.34 g/mol
Exact Mass397.10
IUPAC Name(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESC[C@H](c1ccccc1)N1C(=O)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12
InChIInChI=1S/C22H24BrNO/c1-15(16-6-4-3-5-7-16)24-20-11-8-17-14-18(23)9-10-19(17)22(20,2)13-12-21(24)25/h3-7,9-10,14-15,20H,8,11-13H2,1-2H3/t15-,20-,22-/m1/s1
InChIKeyPLGUGIGIYRSLSA-RBQRDFNRSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 10992989) is (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is C[C@H](c1ccccc1)N1C(=O)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is PLGUGIGIYRSLSA-RBQRDFNRSA-N. The full InChI is InChI=1S/C22H24BrNO/c1-15(16-6-4-3-5-7-16)24-20-11-8-17-14-18(23)9-10-19(17)22(20,2)13-12-21(24)25/h3-7,9-10,14-15,20H,8,11-13H2,1-2H3/t15-,20-,22-/m1/s1.
What are the key properties of (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 398.34 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 10992989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).