(5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione

C12H11FN2O2 — CID 11776187

IUPAC(5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)/C=C\C(F)=C/C=C\2
InChIInChI=1S/C12H11FN2O2/c1-14-10-5-3-4-8(13)6-7-9(10)11(16)15(2)12(14)17/h3-7H,1-2H3/b4-3-,5-3-,7-6-,8-4+,8-6+,9-7+,10-5+
InChIKeyPADVRIWDUMRBCR-QVFLREDRSA-N
MW234.23 g/mol
LogP0.98
Rot. Bonds

About (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione

(5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione (PubChem CID 11776187) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione
PubChem CID11776187
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)/C=C\C(F)=C/C=C\2
InChIInChI=1S/C12H11FN2O2/c1-14-10-5-3-4-8(13)6-7-9(10)11(16)15(2)12(14)17/h3-7H,1-2H3/b4-3-,5-3-,7-6-,8-4+,8-6+,9-7+,10-5+
InChIKeyPADVRIWDUMRBCR-QVFLREDRSA-N
XLogP0.98
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
The IUPAC name of (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione (CID 11776187) is (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione.
What is the SMILES notation for (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
The canonical SMILES for (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)/C=C\C(F)=C/C=C\2.
What is the InChIKey of (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
The InChIKey is PADVRIWDUMRBCR-QVFLREDRSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-14-10-5-3-4-8(13)6-7-9(10)11(16)15(2)12(14)17/h3-7H,1-2H3/b4-3-,5-3-,7-6-,8-4+,8-6+,9-7+,10-5+.
What are the key properties of (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione?
(5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione has a molecular weight of 234.23 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E,9Z)-7-fluoro-1,3-dimethylcycloocta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 11776187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).