(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C16H16N2O4 — CID 16619887

IUPAC(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)OC1CCCCNC1=O
InChIInChI=1S/C16H16N2O4/c19-15(22-13-7-3-4-10-17-16(13)20)9-8-14-18-11-5-1-2-6-12(11)21-14/h1-2,5-6,8-9,13H,3-4,7,10H2,(H,17,20)/b9-8+
InChIKeyJDQJKCIFFJBWSK-CMDGGOBGSA-N
MW300.31 g/mol
LogP2.05
Rot. Bonds3

About (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 16619887) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID16619887
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)OC1CCCCNC1=O
InChIInChI=1S/C16H16N2O4/c19-15(22-13-7-3-4-10-17-16(13)20)9-8-14-18-11-5-1-2-6-12(11)21-14/h1-2,5-6,8-9,13H,3-4,7,10H2,(H,17,20)/b9-8+
InChIKeyJDQJKCIFFJBWSK-CMDGGOBGSA-N
XLogP2.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

L 696229
CID 72352
L 696040
CID 131887
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
2-{4-[2-(Azepan-1-yl)ethoxy]phenoxy}-1,3-benzoxazole
CID 11416868
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-butyramide
CID 9970584
(2E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 6193964
2-(Piperidin-4-yl)-1,3-benzoxazole
CID 770461

Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 16619887) is (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2o1)OC1CCCCNC1=O.
What is the InChIKey of (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is JDQJKCIFFJBWSK-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-15(22-13-7-3-4-10-17-16(13)20)9-8-14-18-11-5-1-2-6-12(11)21-14/h1-2,5-6,8-9,13H,3-4,7,10H2,(H,17,20)/b9-8+.
What are the key properties of (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 16619887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).