3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione

C19H16FN3O3 — CID 161414121

IUPAC3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESC#CCN1C(=C)C2(CC2)Oc2cc(F)c(-n3c(=O)cc(C)[nH]c3=O)cc21
InChIInChI=1S/C19H16FN3O3/c1-4-7-22-12(3)19(5-6-19)26-16-9-13(20)14(10-15(16)22)23-17(24)8-11(2)21-18(23)25/h1,8-10H,3,5-7H2,2H3,(H,21,25)
InChIKeyBUMZSDKXGXPTPW-UHFFFAOYSA-N
MW353.35 g/mol
LogP1.85
Rot. Bonds2

About 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione

3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 161414121) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID161414121
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESC#CCN1C(=C)C2(CC2)Oc2cc(F)c(-n3c(=O)cc(C)[nH]c3=O)cc21
InChIInChI=1S/C19H16FN3O3/c1-4-7-22-12(3)19(5-6-19)26-16-9-13(20)14(10-15(16)22)23-17(24)8-11(2)21-18(23)25/h1,8-10H,3,5-7H2,2H3,(H,21,25)
InChIKeyBUMZSDKXGXPTPW-UHFFFAOYSA-N
XLogP1.85
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione (CID 161414121) is 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione is C#CCN1C(=C)C2(CC2)Oc2cc(F)c(-n3c(=O)cc(C)[nH]c3=O)cc21.
What is the InChIKey of 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is BUMZSDKXGXPTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-4-7-22-12(3)19(5-6-19)26-16-9-13(20)14(10-15(16)22)23-17(24)8-11(2)21-18(23)25/h1,8-10H,3,5-7H2,2H3,(H,21,25).
What are the key properties of 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione?
3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 353.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3-methylidene-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 161414121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).