(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C17H17N3O5 — CID 7542484

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H17N3O5/c1-11(19)12(8-18)14(21)9-25-17(23)6-7-20-13-4-2-3-5-15(13)24-10-16(20)22/h2-5,12,19H,6-7,9-10H2,1H3/b19-11+
InChIKeyRFSRATJFANBGIQ-YBFXNURJSA-N
MW343.34 g/mol
LogP1.09
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7542484) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7542484
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H17N3O5/c1-11(19)12(8-18)14(21)9-25-17(23)6-7-20-13-4-2-3-5-15(13)24-10-16(20)22/h2-5,12,19H,6-7,9-10H2,1H3/b19-11+
InChIKeyRFSRATJFANBGIQ-YBFXNURJSA-N
XLogP1.09
TPSA120.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809413
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809414
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7542484) is (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is RFSRATJFANBGIQ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11(19)12(8-18)14(21)9-25-17(23)6-7-20-13-4-2-3-5-15(13)24-10-16(20)22/h2-5,12,19H,6-7,9-10H2,1H3/b19-11+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 343.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7542484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).