8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C19H21N3O2 — CID 167300313

IUPAC8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CCC2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C19H21N3O2/c1-13-11-15(22-8-2-9-22)4-6-16(13)20-14-3-5-17-18(12-14)24-10-7-19(23)21-17/h3-6,11-12,20H,2,7-10H2,1H3,(H,21,23)
InChIKeyXLYDHVQURZGFHG-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.67
Rot. Bonds3

About 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 167300313) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID167300313
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CCC2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C19H21N3O2/c1-13-11-15(22-8-2-9-22)4-6-16(13)20-14-3-5-17-18(12-14)24-10-7-19(23)21-17/h3-6,11-12,20H,2,7-10H2,1H3,(H,21,23)
InChIKeyXLYDHVQURZGFHG-UHFFFAOYSA-N
XLogP3.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 167300313) is 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(N2CCC2)ccc1Nc1ccc2c(c1)OCCC(=O)N2.
What is the InChIKey of 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is XLYDHVQURZGFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-11-15(22-8-2-9-22)4-6-16(13)20-14-3-5-17-18(12-14)24-10-7-19(23)21-17/h3-6,11-12,20H,2,7-10H2,1H3,(H,21,23).
What are the key properties of 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 323.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 167300313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).