(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C16H19N3O4 — CID 164631448

IUPAC(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCCc1nc(CN2CCOc3ccccc3[C@@H]2C(=O)O)no1
InChIInChI=1S/C16H19N3O4/c1-2-5-14-17-13(18-23-14)10-19-8-9-22-12-7-4-3-6-11(12)15(19)16(20)21/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyVMWIHZNOMBVPPB-OAHLLOKOSA-N
MW317.35 g/mol
LogP2.04
Rot. Bonds5

About (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 164631448) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID164631448
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCCc1nc(CN2CCOc3ccccc3[C@@H]2C(=O)O)no1
InChIInChI=1S/C16H19N3O4/c1-2-5-14-17-13(18-23-14)10-19-8-9-22-12-7-4-3-6-11(12)15(19)16(20)21/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyVMWIHZNOMBVPPB-OAHLLOKOSA-N
XLogP2.04
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021420
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 61495787
(2R,3S)-2-methyl-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-3-carboxamide
CID 128986971
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-2-carboxylic acid
CID 61495823
4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 90091653
4-(2-cyclobutyloxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 136570141
(4S)-3'-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 95582137
[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751671
4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021426

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 164631448) is (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is CCCc1nc(CN2CCOc3ccccc3[C@@H]2C(=O)O)no1.
What is the InChIKey of (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is VMWIHZNOMBVPPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-5-14-17-13(18-23-14)10-19-8-9-22-12-7-4-3-6-11(12)15(19)16(20)21/h3-4,6-7,15H,2,5,8-10H2,1H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 164631448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).