1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid

C24H30N2O3 — CID 118325045

IUPAC1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC(C)c1ccc2c(c1)OC(C)(C)CCN2c1cccc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C24H30N2O3/c1-16(2)17-8-9-21-22(12-17)29-24(3,4)10-11-26(21)20-7-5-6-19(13-20)25-14-18(15-25)23(27)28/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3,(H,27,28)
InChIKeyUAHCLDHTBBTTHA-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.03
Rot. Bonds4

About 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid

1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid (PubChem CID 118325045) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid
PubChem CID118325045
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC(C)c1ccc2c(c1)OC(C)(C)CCN2c1cccc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C24H30N2O3/c1-16(2)17-8-9-21-22(12-17)29-24(3,4)10-11-26(21)20-7-5-6-19(13-20)25-14-18(15-25)23(27)28/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3,(H,27,28)
InChIKeyUAHCLDHTBBTTHA-UHFFFAOYSA-N
XLogP5.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid (CID 118325045) is 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid is CC(C)c1ccc2c(c1)OC(C)(C)CCN2c1cccc(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is UAHCLDHTBBTTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-16(2)17-8-9-21-22(12-17)29-24(3,4)10-11-26(21)20-7-5-6-19(13-20)25-14-18(15-25)23(27)28/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3,(H,27,28).
What are the key properties of 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid?
1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).