N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide

C16H17FN2O4 — CID 20719092

IUPACN-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide
SMILESC#CCN1C(=C)COc2cc(F)c(NC(=O)CC(C)(O)O)cc21
InChIInChI=1S/C16H17FN2O4/c1-4-5-19-10(2)9-23-14-6-11(17)12(7-13(14)19)18-15(20)8-16(3,21)22/h1,6-7,21-22H,2,5,8-9H2,3H3,(H,18,20)
InChIKeyZHKXBMPEWQPRSY-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.20
Rot. Bonds4

About N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide

N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide (PubChem CID 20719092) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide.

Molecular Properties

Compound NameN-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide
PubChem CID20719092
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC NameN-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide
SMILESC#CCN1C(=C)COc2cc(F)c(NC(=O)CC(C)(O)O)cc21
InChIInChI=1S/C16H17FN2O4/c1-4-5-19-10(2)9-23-14-6-11(17)12(7-13(14)19)18-15(20)8-16(3,21)22/h1,6-7,21-22H,2,5,8-9H2,3H3,(H,18,20)
InChIKeyZHKXBMPEWQPRSY-UHFFFAOYSA-N
XLogP1.20
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide?
The IUPAC name of N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide (CID 20719092) is N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide.
What is the SMILES notation for N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide?
The canonical SMILES for N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide is C#CCN1C(=C)COc2cc(F)c(NC(=O)CC(C)(O)O)cc21.
What is the InChIKey of N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide?
The InChIKey is ZHKXBMPEWQPRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-4-5-19-10(2)9-23-14-6-11(17)12(7-13(14)19)18-15(20)8-16(3,21)22/h1,6-7,21-22H,2,5,8-9H2,3H3,(H,18,20).
What are the key properties of N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide?
N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide has a molecular weight of 320.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide is sourced from PubChem (CID 20719092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).