[(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea

C23H27FN4O3 — CID 18835735

IUPAC[(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
SMILESCc1c(C(=O)N2c3ccc(F)cc3CCC2C)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C23H27FN4O3/c1-12-5-6-14-9-15(24)7-8-17(14)28(12)21(29)20-13(2)19-16(26-27-22(25)30)10-23(3,4)11-18(19)31-20/h7-9,12H,5-6,10-11H2,1-4H3,(H3,25,27,30)/b26-16-
InChIKeyTVRKQQVQJSIANZ-QQXSKIMKSA-N
MW426.49 g/mol
LogP4.05
Rot. Bonds2

About [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea

[(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea (PubChem CID 18835735) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
PubChem CID18835735
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name[(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
SMILESCc1c(C(=O)N2c3ccc(F)cc3CCC2C)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C23H27FN4O3/c1-12-5-6-14-9-15(24)7-8-17(14)28(12)21(29)20-13(2)19-16(26-27-22(25)30)10-23(3,4)11-18(19)31-20/h7-9,12H,5-6,10-11H2,1-4H3,(H3,25,27,30)/b26-16-
InChIKeyTVRKQQVQJSIANZ-QQXSKIMKSA-N
XLogP4.05
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The IUPAC name of [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea (CID 18835735) is [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The canonical SMILES for [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea is Cc1c(C(=O)N2c3ccc(F)cc3CCC2C)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2.
What is the InChIKey of [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The InChIKey is TVRKQQVQJSIANZ-QQXSKIMKSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-12-5-6-14-9-15(24)7-8-17(14)28(12)21(29)20-13(2)19-16(26-27-22(25)30)10-23(3,4)11-18(19)31-20/h7-9,12H,5-6,10-11H2,1-4H3,(H3,25,27,30)/b26-16-.
What are the key properties of [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
[(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea has a molecular weight of 426.49 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea is sourced from PubChem (CID 18835735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).