(3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one

C25H23FN2O — CID 28685795

IUPAC(3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one
SMILESCc1ccc(N[C@@H]2c3ccccc3C(=O)N2[C@H]2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C25H23FN2O/c1-16-13-14-22(21(26)15-16)27-24-19-10-4-5-11-20(19)25(29)28(24)23-12-6-8-17-7-2-3-9-18(17)23/h2-5,7,9-11,13-15,23-24,27H,6,8,12H2,1H3/t23-,24-/m0/s1
InChIKeyQJMGUBJPWJYLBQ-ZEQRLZLVSA-N
MW386.47 g/mol
LogP5.78
Rot. Bonds3

About (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one

(3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one (PubChem CID 28685795) has the molecular formula C25H23FN2O and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one
PubChem CID28685795
Molecular FormulaC25H23FN2O
Molecular Weight386.47 g/mol
Exact Mass386.18
IUPAC Name(3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one
SMILESCc1ccc(N[C@@H]2c3ccccc3C(=O)N2[C@H]2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C25H23FN2O/c1-16-13-14-22(21(26)15-16)27-24-19-10-4-5-11-20(19)25(29)28(24)23-12-6-8-17-7-2-3-9-18(17)23/h2-5,7,9-11,13-15,23-24,27H,6,8,12H2,1H3/t23-,24-/m0/s1
InChIKeyQJMGUBJPWJYLBQ-ZEQRLZLVSA-N
XLogP5.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one (CID 28685795) is (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one is Cc1ccc(N[C@@H]2c3ccccc3C(=O)N2[C@H]2CCCc3ccccc32)c(F)c1.
What is the InChIKey of (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one?
The InChIKey is QJMGUBJPWJYLBQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H23FN2O/c1-16-13-14-22(21(26)15-16)27-24-19-10-4-5-11-20(19)25(29)28(24)23-12-6-8-17-7-2-3-9-18(17)23/h2-5,7,9-11,13-15,23-24,27H,6,8,12H2,1H3/t23-,24-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one?
(3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one has a molecular weight of 386.47 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-4-methylanilino)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 28685795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).