(2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile

C18H18FN3O — CID 170282869

IUPAC(2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile
SMILESN#C[C@@H](N)Cc1ccc2c(c1)OCCN(c1ccc(F)cc1)C2
InChIInChI=1S/C18H18FN3O/c19-15-3-5-17(6-4-15)22-7-8-23-18-10-13(9-16(21)11-20)1-2-14(18)12-22/h1-6,10,16H,7-9,12,21H2/t16-/m0/s1
InChIKeyHDUBDTBPBLYOAB-INIZCTEOSA-N
MW311.36 g/mol
LogP2.62
Rot. Bonds3

About (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile

(2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile (PubChem CID 170282869) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile
PubChem CID170282869
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile
SMILESN#C[C@@H](N)Cc1ccc2c(c1)OCCN(c1ccc(F)cc1)C2
InChIInChI=1S/C18H18FN3O/c19-15-3-5-17(6-4-15)22-7-8-23-18-10-13(9-16(21)11-20)1-2-14(18)12-22/h1-6,10,16H,7-9,12,21H2/t16-/m0/s1
InChIKeyHDUBDTBPBLYOAB-INIZCTEOSA-N
XLogP2.62
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile?
The IUPAC name of (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile (CID 170282869) is (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile?
The canonical SMILES for (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile is N#C[C@@H](N)Cc1ccc2c(c1)OCCN(c1ccc(F)cc1)C2.
What is the InChIKey of (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile?
The InChIKey is HDUBDTBPBLYOAB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-15-3-5-17(6-4-15)22-7-8-23-18-10-13(9-16(21)11-20)1-2-14(18)12-22/h1-6,10,16H,7-9,12,21H2/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile?
(2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile has a molecular weight of 311.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]propanenitrile is sourced from PubChem (CID 170282869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).