1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea

C19H24FN7O3 — CID 143646512

IUPAC1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea
SMILESC/C(F)=C\C=C(/C=C(\C)NC(=O)Nc1ccno1)N1CC/C=N\C=N/C(C)NC1=O
InChIInChI=1S/C19H24FN7O3/c1-13(20)5-6-16(11-14(2)24-18(28)26-17-7-9-23-30-17)27-10-4-8-21-12-22-15(3)25-19(27)29/h5-9,11-12,15H,4,10H2,1-3H3,(H,25,29)(H2,24,26,28)/b13-5+,14-11+,16-6+,21-8-,22-12-
InChIKeyCQIJZZRYKJVZRO-MVSPHBQSSA-N
MW417.45 g/mol
LogP3.32
Rot. Bonds5

About 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea

1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea (PubChem CID 143646512) has the molecular formula C19H24FN7O3 and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea
PubChem CID143646512
Molecular FormulaC19H24FN7O3
Molecular Weight417.45 g/mol
Exact Mass417.19
IUPAC Name1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea
SMILESC/C(F)=C\C=C(/C=C(\C)NC(=O)Nc1ccno1)N1CC/C=N\C=N/C(C)NC1=O
InChIInChI=1S/C19H24FN7O3/c1-13(20)5-6-16(11-14(2)24-18(28)26-17-7-9-23-30-17)27-10-4-8-21-12-22-15(3)25-19(27)29/h5-9,11-12,15H,4,10H2,1-3H3,(H,25,29)(H2,24,26,28)/b13-5+,14-11+,16-6+,21-8-,22-12-
InChIKeyCQIJZZRYKJVZRO-MVSPHBQSSA-N
XLogP3.32
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea (CID 143646512) is 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea is C/C(F)=C\C=C(/C=C(\C)NC(=O)Nc1ccno1)N1CC/C=N\C=N/C(C)NC1=O.
What is the InChIKey of 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea?
The InChIKey is CQIJZZRYKJVZRO-MVSPHBQSSA-N. The full InChI is InChI=1S/C19H24FN7O3/c1-13(20)5-6-16(11-14(2)24-18(28)26-17-7-9-23-30-17)27-10-4-8-21-12-22-15(3)25-19(27)29/h5-9,11-12,15H,4,10H2,1-3H3,(H,25,29)(H2,24,26,28)/b13-5+,14-11+,16-6+,21-8-,22-12-.
What are the key properties of 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea?
1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea has a molecular weight of 417.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E,6E)-7-fluoro-4-[(5Z)-4-methyl-2-oxo-3,4,9,10-tetrahydro-1,3,5,7-tetrazecin-1-yl]octa-2,4,6-trien-2-yl]-3-(1,2-oxazol-5-yl)urea is sourced from PubChem (CID 143646512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).