(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide

C20H19F2N3O2 — CID 86267705

IUPAC(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide
SMILESN[C@@H](CC(=O)Nc1ccc2c(c1)CNC2=O)[C@H]1CCc2cc(F)c(F)cc21
InChIInChI=1S/C20H19F2N3O2/c21-16-6-10-1-3-14(15(10)7-17(16)22)18(23)8-19(26)25-12-2-4-13-11(5-12)9-24-20(13)27/h2,4-7,14,18H,1,3,8-9,23H2,(H,24,27)(H,25,26)/t14-,18-/m0/s1
InChIKeyIFNGQKDLURTDSK-KSSFIOAISA-N
MW371.39 g/mol
LogP2.59
Rot. Bonds4

About (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide

(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide (PubChem CID 86267705) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide
PubChem CID86267705
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide
SMILESN[C@@H](CC(=O)Nc1ccc2c(c1)CNC2=O)[C@H]1CCc2cc(F)c(F)cc21
InChIInChI=1S/C20H19F2N3O2/c21-16-6-10-1-3-14(15(10)7-17(16)22)18(23)8-19(26)25-12-2-4-13-11(5-12)9-24-20(13)27/h2,4-7,14,18H,1,3,8-9,23H2,(H,24,27)(H,25,26)/t14-,18-/m0/s1
InChIKeyIFNGQKDLURTDSK-KSSFIOAISA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide?
The IUPAC name of (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide (CID 86267705) is (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide.
What is the SMILES notation for (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide?
The canonical SMILES for (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide is N[C@@H](CC(=O)Nc1ccc2c(c1)CNC2=O)[C@H]1CCc2cc(F)c(F)cc21.
What is the InChIKey of (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide?
The InChIKey is IFNGQKDLURTDSK-KSSFIOAISA-N. The full InChI is InChI=1S/C20H19F2N3O2/c21-16-6-10-1-3-14(15(10)7-17(16)22)18(23)8-19(26)25-12-2-4-13-11(5-12)9-24-20(13)27/h2,4-7,14,18H,1,3,8-9,23H2,(H,24,27)(H,25,26)/t14-,18-/m0/s1.
What are the key properties of (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide?
(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide has a molecular weight of 371.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide is sourced from PubChem (CID 86267705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).