(3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide

C14H18FN3O2 — CID 146400793

IUPAC(3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)C[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C14H18FN3O2/c1-17(2)13(19)6-12(16)14(20)18-7-9-3-4-11(15)5-10(9)8-18/h3-5,12H,6-8,16H2,1-2H3/t12-/m0/s1
InChIKeyGBAHBSLKOOONMN-LBPRGKRZSA-N
MW279.32 g/mol
LogP0.47
Rot. Bonds3

About (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide

(3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide (PubChem CID 146400793) has the molecular formula C14H18FN3O2 and a molecular weight of 279.32 g/mol. Its IUPAC name is (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide
PubChem CID146400793
Molecular FormulaC14H18FN3O2
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name(3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)C[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C14H18FN3O2/c1-17(2)13(19)6-12(16)14(20)18-7-9-3-4-11(15)5-10(9)8-18/h3-5,12H,6-8,16H2,1-2H3/t12-/m0/s1
InChIKeyGBAHBSLKOOONMN-LBPRGKRZSA-N
XLogP0.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide (CID 146400793) is (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)C[C@H](N)C(=O)N1Cc2ccc(F)cc2C1.
What is the InChIKey of (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide?
The InChIKey is GBAHBSLKOOONMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-17(2)13(19)6-12(16)14(20)18-7-9-3-4-11(15)5-10(9)8-18/h3-5,12H,6-8,16H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide?
(3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide has a molecular weight of 279.32 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 146400793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).